HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=63",
"results": [
{
"id": "mp-1208884",
"created_at": "2022-09-04T14:40:21.152906Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.443933 0.000000 0.000000\n0.000000 7.443933 0.000000\n0.000000 0.000000 4.860745\nSm Be Si O\n4 4 2 14\ndirect\n0.160331 0.339669 0.508578 Sm\n0.839669 0.660331 0.508578 Sm\n0.660331 0.160331 0.491422 Sm\n0.339669 0.839669 0.491422 Sm\n0.634915 0.865085 0.961188 Be\n0.365085 0.134915 0.961188 Be\n0.134915 0.634915 0.038812 Be\n0.865085 0.365085 0.038812 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.178582 O\n0.500000 0.000000 0.821418 O\n0.640289 0.859711 0.287388 O\n0.359711 0.140289 0.287388 O\n0.140289 0.640289 0.712612 O\n0.859711 0.359711 0.712612 O\n0.077540 0.835464 0.194111 O\n0.922460 0.164536 0.194111 O\n0.164536 0.077540 0.805889 O\n0.422460 0.335464 0.805889 O\n0.835464 0.922460 0.805889 O\n0.577540 0.664536 0.805889 O\n0.335464 0.577540 0.194111 O\n0.664536 0.422460 0.194111 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Sm",
"density": 5.657428131937498,
"density_atomic": 0.08910529092431568,
"volume": 269.3442751944454,
"volume_molar": 6.758454742171361,
"formula_full": "Sm4 Be4 Si2 O14",
"formula_reduced": "Sm2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.1282299,
"energy_per_atom": -8.297009579166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.5102299,
"band_gap": 5.1019,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.899000Z",
"spacegroup": 113
},
{
"id": "mp-757451",
"created_at": "2022-09-04T14:40:32.324018Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.295430 5.294402 7.059367\n-0.297333 -5.296588 7.060944\n8.558590 -5.293915 -0.258144\nLi Fe P O\n12 4 8 32\ndirect\n0.557626 0.792274 0.015399 Li\n0.057669 0.292253 0.015423 Li\n0.942363 0.707711 0.984615 Li\n0.442342 0.207704 0.984628 Li\n0.519381 0.996720 0.273782 Li\n0.019391 0.496705 0.273780 Li\n0.980632 0.503272 0.726253 Li\n0.480617 0.003289 0.726252 Li\n0.896930 0.802733 0.344620 Li\n0.396962 0.302754 0.344621 Li\n0.603091 0.697256 0.655398 Li\n0.103040 0.197251 0.655385 Li\n0.228992 0.727513 0.251445 Fe\n0.270902 0.772420 0.748537 Fe\n0.729094 0.227544 0.251382 Fe\n0.771016 0.272564 0.748501 Fe\n0.784968 0.988596 0.046285 P\n0.284962 0.488553 0.046293 P\n0.715028 0.511473 0.953681 P\n0.215062 0.011399 0.953719 P\n0.690675 0.541957 0.398691 P\n0.190730 0.041945 0.398715 P\n0.809255 0.958095 0.601280 P\n0.309346 0.457993 0.601289 P\n0.334768 0.621862 0.962800 O\n0.834735 0.121902 0.962761 O\n0.165232 0.878126 0.037206 O\n0.665199 0.378173 0.037122 O\n0.360752 0.042214 0.068628 O\n0.860797 0.542179 0.068652 O\n0.139195 0.457818 0.931387 O\n0.639212 0.957760 0.931403 O\n0.757262 0.672600 0.333587 O\n0.257188 0.172717 0.333550 O\n0.742823 0.827314 0.666470 O\n0.242719 0.327366 0.666415 O\n0.707040 0.039292 0.417383 O\n0.207026 0.539301 0.417380 O\n0.792967 0.460718 0.582604 O\n0.292950 0.960711 0.582632 O\n0.716051 0.044295 0.156715 O\n0.216048 0.544293 0.156697 O\n0.950976 0.809265 0.156624 O\n0.450994 0.309282 0.156605 O\n0.548987 0.690735 0.843364 O\n0.049049 0.190717 0.843413 O\n0.783984 0.455720 0.843311 O\n0.283941 0.955687 0.843283 O\n0.488836 0.633226 0.346393 O\n0.988857 0.133245 0.346393 O\n0.728770 0.392301 0.346463 O\n0.228771 0.892317 0.346426 O\n0.771238 0.107713 0.653592 O\n0.271212 0.607633 0.653516 O\n0.011105 0.866800 0.653594 O\n0.511244 0.366747 0.653657 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7703667461643655,
"density_atomic": 0.08760695579217086,
"volume": 639.2186498620985,
"volume_molar": 6.874044081940556,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -398.09745848,
"energy_per_atom": -7.108883187142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.08945848,
"band_gap": 1.1261,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.452000Z",
"spacegroup": 11
},
{
"id": "mp-29281",
"created_at": "2022-09-04T14:40:12.645025Z",
"structure_string": "Th24 P132\n1.0\n10.161343 0.000000 0.000000\n0.000000 15.580740 -7.797118\n0.000000 0.025589 19.142707\nP Th\n132 24\ndirect\n0.107666 0.893558 0.969399 P\n0.607666 0.606442 0.530601 P\n0.892334 0.106442 0.030601 P\n0.392334 0.393558 0.469399 P\n0.118200 0.573949 0.977660 P\n0.618200 0.926051 0.522340 P\n0.881800 0.426051 0.022340 P\n0.381800 0.073949 0.477660 P\n0.115799 0.247074 0.980166 P\n0.615799 0.252926 0.519834 P\n0.884201 0.752926 0.019834 P\n0.384201 0.747074 0.480166 P\n0.098033 0.991294 0.092146 P\n0.598033 0.508706 0.407854 P\n0.901967 0.008706 0.907854 P\n0.401967 0.491294 0.592146 P\n0.104077 0.650889 0.104053 P\n0.604077 0.849111 0.395947 P\n0.895923 0.349111 0.895947 P\n0.395923 0.150889 0.604053 P\n0.102493 0.323227 0.106902 P\n0.602493 0.176773 0.393098 P\n0.897507 0.676773 0.893098 P\n0.397507 0.823227 0.606902 P\n0.390558 0.464954 0.396285 P\n0.890558 0.035046 0.103715 P\n0.609442 0.535046 0.603715 P\n0.109442 0.964954 0.896285 P\n0.392828 0.834546 0.366087 P\n0.892828 0.665454 0.133913 P\n0.607172 0.165454 0.633913 P\n0.107172 0.334546 0.866087 P\n0.392036 0.162725 0.361108 P\n0.892036 0.337275 0.138892 P\n0.607964 0.837275 0.638892 P\n0.107964 0.662725 0.861108 P\n0.599830 0.132102 0.131328 P\n0.099830 0.367898 0.368672 P\n0.400170 0.867898 0.868672 P\n0.900170 0.632102 0.631328 P\n0.595411 0.467624 0.133970 P\n0.095411 0.032376 0.366030 P\n0.404589 0.532376 0.866030 P\n0.904589 0.967624 0.633970 P\n0.595123 0.797709 0.132103 P\n0.095123 0.702291 0.367897 P\n0.404877 0.202291 0.867897 P\n0.904877 0.297709 0.632103 P\n0.610777 0.863343 0.837757 P\n0.110777 0.636657 0.662243 P\n0.389223 0.136657 0.162243 P\n0.889223 0.363343 0.337757 P\n0.618235 0.521848 0.836712 P\n0.118235 0.978152 0.663288 P\n0.381765 0.478152 0.163288 P\n0.881765 0.021848 0.336712 P\n0.617201 0.192122 0.834833 P\n0.117201 0.307878 0.665167 P\n0.382799 0.807878 0.165167 P\n0.882799 0.692122 0.334833 P\n0.601368 0.765968 0.712160 P\n0.101368 0.734032 0.787840 P\n0.398632 0.234032 0.287840 P\n0.898632 0.265968 0.212160 P\n0.616530 0.437732 0.708369 P\n0.116530 0.062268 0.791631 P\n0.383470 0.562268 0.291631 P\n0.883470 0.937732 0.208369 P\n0.604811 0.096414 0.708148 P\n0.104811 0.403586 0.791852 P\n0.395189 0.903586 0.291852 P\n0.895189 0.596414 0.208148 P\n0.395612 0.722762 0.700371 P\n0.895612 0.777238 0.799629 P\n0.604388 0.277238 0.299629 P\n0.104388 0.222762 0.200371 P\n0.417135 0.379513 0.694478 P\n0.917135 0.120487 0.805522 P\n0.582865 0.620487 0.305522 P\n0.082865 0.879513 0.194478 P\n0.401635 0.050184 0.699461 P\n0.901635 0.449816 0.800539 P\n0.598365 0.949816 0.300539 P\n0.098365 0.550184 0.199461 P\n0.406550 0.654802 0.774590 P\n0.906550 0.845198 0.725410 P\n0.593450 0.345198 0.225410 P\n0.093450 0.154802 0.274590 P\n0.402912 0.318520 0.774284 P\n0.902912 0.181480 0.725716 P\n0.597088 0.681480 0.225716 P\n0.097088 0.818520 0.274284 P\n0.421352 0.989107 0.778769 P\n0.921352 0.510893 0.721231 P\n0.578648 0.010893 0.221231 P\n0.078648 0.489107 0.278769 P\n0.393687 0.756557 0.899681 P\n0.893687 0.743443 0.600319 P\n0.606313 0.243443 0.100319 P\n0.106313 0.256557 0.399681 P\n0.397130 0.423422 0.898691 P\n0.897130 0.076578 0.601309 P\n0.602870 0.576578 0.101309 P\n0.102870 0.923422 0.398691 P\n0.398489 0.094422 0.901315 P\n0.898489 0.405578 0.598685 P\n0.601511 0.905578 0.098685 P\n0.101511 0.594422 0.401315 P\n0.603979 0.751360 0.929424 P\n0.103979 0.748640 0.570576 P\n0.396021 0.248640 0.070576 P\n0.896021 0.251360 0.429424 P\n0.607216 0.427919 0.935203 P\n0.107216 0.072081 0.564797 P\n0.392784 0.572081 0.064797 P\n0.892784 0.927919 0.435203 P\n0.609172 0.096558 0.936570 P\n0.109172 0.403442 0.563430 P\n0.390828 0.903442 0.063430 P\n0.890828 0.596558 0.436570 P\n0.396272 0.975023 0.992496 P\n0.896272 0.524977 0.507504 P\n0.603728 0.024977 0.007504 P\n0.103728 0.475023 0.492496 P\n0.397168 0.639046 0.990394 P\n0.897168 0.860954 0.509606 P\n0.602832 0.360954 0.009606 P\n0.102832 0.139046 0.490394 P\n0.397545 0.310742 0.992524 P\n0.897545 0.189258 0.507476 P\n0.602455 0.689258 0.007476 P\n0.102455 0.810742 0.492524 P\n0.688401 0.377265 0.463232 Th\n0.188401 0.122735 0.036768 Th\n0.311599 0.622735 0.536768 Th\n0.811599 0.877265 0.963232 Th\n0.676998 0.057214 0.468365 Th\n0.176998 0.442786 0.031635 Th\n0.323002 0.942786 0.531635 Th\n0.823002 0.557214 0.968365 Th\n0.676425 0.733531 0.472888 Th\n0.176425 0.766469 0.027112 Th\n0.323575 0.266469 0.527112 Th\n0.823575 0.233531 0.972888 Th\n0.799037 0.137247 0.265062 Th\n0.299037 0.362753 0.234938 Th\n0.200963 0.862753 0.734938 Th\n0.700963 0.637247 0.765062 Th\n0.802696 0.821057 0.273367 Th\n0.302696 0.678943 0.226633 Th\n0.197304 0.178943 0.726633 Th\n0.697304 0.321057 0.773367 Th\n0.785645 0.488686 0.278086 Th\n0.285645 0.011314 0.221914 Th\n0.214355 0.511314 0.721914 Th\n0.714355 0.988686 0.778086 Th\n",
"nsites": 156,
"nelements": 2,
"elements": [
"P",
"Th"
],
"chemical_system": "P-Th",
"density": 5.287843549571522,
"density_atomic": 0.051438894783429584,
"volume": 3032.724568768408,
"volume_molar": 11.707368102201059,
"formula_full": "Th24 P132",
"formula_reduced": "Th2P11",
"formula_anonymous": "A2B11",
"energy": -968.56119814,
"energy_per_atom": -6.208725629102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.56119814,
"band_gap": 0.3250999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.178000Z",
"spacegroup": 14
},
{
"id": "mp-1209257",
"created_at": "2022-09-04T14:41:05.002453Z",
"structure_string": "Sc4 P8 H20 O36\n1.0\n8.651416 0.000000 0.000000\n0.000000 5.359618 0.000000\n0.000000 1.744119 14.794736\nSc P H O\n4 8 20 36\ndirect\n0.533598 0.732386 0.148193 Sc\n0.466402 0.267614 0.851807 Sc\n0.033598 0.267614 0.351807 Sc\n0.966402 0.732386 0.648193 Sc\n0.829463 0.733337 0.444087 P\n0.170537 0.266663 0.555913 P\n0.329463 0.266663 0.055913 P\n0.670537 0.733337 0.944087 P\n0.251860 0.791463 0.306067 P\n0.748140 0.208537 0.693933 P\n0.751860 0.208537 0.193933 P\n0.248140 0.791463 0.806067 P\n0.446666 0.901770 0.597855 H\n0.553334 0.098230 0.402145 H\n0.946666 0.098230 0.902145 H\n0.053334 0.901770 0.097855 H\n0.710876 0.241568 0.046585 H\n0.289124 0.758432 0.953415 H\n0.210876 0.758432 0.453415 H\n0.789124 0.241568 0.546585 H\n0.485291 0.668198 0.675928 H\n0.514709 0.331802 0.324072 H\n0.985291 0.331802 0.824072 H\n0.014709 0.668198 0.175928 H\n0.680803 0.844687 0.326017 H\n0.319197 0.155313 0.673983 H\n0.180803 0.155313 0.173983 H\n0.819197 0.844687 0.826017 H\n0.883300 0.741129 0.088100 H\n0.116700 0.258871 0.911900 H\n0.383300 0.258871 0.411900 H\n0.616700 0.741129 0.588100 H\n0.701485 0.932582 0.220746 O\n0.298515 0.067418 0.779254 O\n0.201485 0.067418 0.279254 O\n0.798515 0.932582 0.720746 O\n0.797610 0.239996 0.089606 O\n0.202390 0.760004 0.910394 O\n0.297610 0.760004 0.410394 O\n0.702390 0.239996 0.589606 O\n0.997261 0.736583 0.110747 O\n0.002739 0.263417 0.889253 O\n0.497261 0.263417 0.389253 O\n0.502739 0.736583 0.610747 O\n0.871018 0.466280 0.424288 O\n0.128982 0.533720 0.575712 O\n0.371018 0.533720 0.075712 O\n0.628982 0.466280 0.924288 O\n0.670108 0.825222 0.394798 O\n0.329892 0.174778 0.605202 O\n0.170108 0.174778 0.105202 O\n0.829892 0.825222 0.894798 O\n0.623552 0.392173 0.215440 O\n0.376448 0.607827 0.784560 O\n0.123552 0.607827 0.284560 O\n0.876448 0.392173 0.715440 O\n0.956048 0.921897 0.411327 O\n0.043952 0.078103 0.588673 O\n0.456048 0.078103 0.088673 O\n0.543952 0.921897 0.911327 O\n0.402862 0.731224 0.260683 O\n0.597138 0.268776 0.739317 O\n0.902862 0.268776 0.239317 O\n0.097138 0.731224 0.760683 O\n0.709561 0.741389 0.045366 O\n0.290439 0.258611 0.954634 O\n0.209561 0.258611 0.454634 O\n0.790439 0.741389 0.545366 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sc",
"density": 2.4780790741086602,
"density_atomic": 0.09912442027128435,
"volume": 686.0065341506883,
"volume_molar": 6.075335163139989,
"formula_full": "Sc4 P8 H20 O36",
"formula_reduced": "ScP2H5O9",
"formula_anonymous": "AB2C5D9",
"energy": -469.37652136,
"energy_per_atom": -6.9025959023529415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.64452136,
"band_gap": 4.8909,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.939000Z",
"spacegroup": 14
},
{
"id": "mp-759965",
"created_at": "2022-09-04T14:40:52.488929Z",
"structure_string": "Li12 V4 O4 F24\n1.0\n5.203710 0.000000 0.000000\n0.000000 5.216010 0.000000\n0.000000 0.000000 16.127375\nLi V O F\n12 4 4 24\ndirect\n0.200783 0.491518 0.999594 Li\n0.233016 0.991369 0.876408 Li\n0.235067 0.468595 0.255346 Li\n0.264933 0.531405 0.755346 Li\n0.266984 0.008631 0.376408 Li\n0.299217 0.508482 0.499594 Li\n0.700783 0.008482 0.000406 Li\n0.733016 0.508631 0.123592 Li\n0.735067 0.031405 0.744654 Li\n0.764933 0.968595 0.244654 Li\n0.766984 0.491369 0.623592 Li\n0.799217 0.991518 0.500406 Li\n0.245457 0.004165 0.624433 V\n0.254543 0.995835 0.124433 V\n0.745457 0.495835 0.375567 V\n0.754543 0.504165 0.875567 V\n0.013717 0.339792 0.390898 O\n0.486283 0.660208 0.890898 O\n0.513717 0.160208 0.609102 O\n0.986283 0.839792 0.109102 O\n0.042974 0.261697 0.556695 F\n0.096205 0.331449 0.862346 F\n0.080755 0.241638 0.699478 F\n0.124551 0.342532 0.123276 F\n0.136223 0.086454 0.241097 F\n0.213332 0.878521 0.508954 F\n0.286668 0.121479 0.008954 F\n0.363777 0.913546 0.741097 F\n0.375449 0.657468 0.623276 F\n0.419245 0.758362 0.199478 F\n0.403795 0.668551 0.362346 F\n0.457026 0.738303 0.056695 F\n0.542974 0.238303 0.443305 F\n0.596205 0.168551 0.137654 F\n0.580755 0.258362 0.300522 F\n0.624551 0.157468 0.876724 F\n0.636223 0.413546 0.758903 F\n0.713332 0.621479 0.491046 F\n0.786668 0.378521 0.991046 F\n0.863777 0.586454 0.258903 F\n0.875449 0.842532 0.376724 F\n0.919245 0.741638 0.800522 F\n0.903795 0.831449 0.637654 F\n0.957026 0.761697 0.943305 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.061376502056651,
"density_atomic": 0.10051653081647606,
"volume": 437.7389434613056,
"volume_molar": 5.991194394676509,
"formula_full": "Li12 V4 O4 F24",
"formula_reduced": "Li3VOF6",
"formula_anonymous": "ABC3D6",
"energy": -252.80552841,
"energy_per_atom": -5.745580191136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.16952841,
"band_gap": 2.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.968000Z",
"spacegroup": 19
},
{
"id": "mp-1518378",
"created_at": "2022-09-04T14:40:52.086064Z",
"structure_string": "Na1 Sr1 Bi1 W1 O6\n1.0\n0.000000 -4.253408 -4.253408\n4.253408 -0.000000 -4.253408\n4.253408 -4.253408 0.000000\nNa Sr Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728784 0.271216 0.271216 O\n0.271216 0.728784 0.728784 O\n0.728784 0.271216 0.728784 O\n0.271216 0.728784 0.271216 O\n0.728784 0.728784 0.271216 O\n0.271216 0.271216 0.728784 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Na-O-Sr-W",
"density": 6.467612027316619,
"density_atomic": 0.06497688293966165,
"volume": 153.90088824799622,
"volume_molar": 9.268128121184631,
"formula_full": "Na1 Sr1 Bi1 W1 O6",
"formula_reduced": "NaSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.93177744,
"energy_per_atom": -7.193177744000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.37177744,
"band_gap": 2.0972000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.248000Z",
"spacegroup": 216
},
{
"id": "mp-674334",
"created_at": "2022-09-04T14:40:22.503740Z",
"structure_string": "Ca8 Si4 O16\n1.0\n7.091320 0.000000 0.000000\n0.000000 6.251313 0.000000\n0.000000 5.387101 8.178489\nCa Si O\n8 4 16\ndirect\n0.892341 0.181974 0.648132 Ca\n0.392341 0.818026 0.851868 Ca\n0.064611 0.463463 0.195011 Ca\n0.607659 0.181974 0.148132 Ca\n0.564611 0.536537 0.304989 Ca\n0.107659 0.818026 0.351868 Ca\n0.435389 0.463463 0.695011 Ca\n0.935389 0.536537 0.804989 Ca\n0.712336 0.841456 0.498237 Si\n0.212336 0.158544 0.001763 Si\n0.787664 0.841456 0.998237 Si\n0.287664 0.158544 0.501763 Si\n0.124691 0.376025 0.458731 O\n0.790743 0.136871 0.373366 O\n0.534438 0.784089 0.413547 O\n0.656623 0.767506 0.683655 O\n0.156623 0.232494 0.816345 O\n0.034438 0.215911 0.086453 O\n0.375309 0.376025 0.958731 O\n0.290743 0.863129 0.126634 O\n0.709257 0.136871 0.873366 O\n0.624691 0.623975 0.041269 O\n0.965562 0.784089 0.913547 O\n0.843377 0.767506 0.183655 O\n0.343377 0.232494 0.316345 O\n0.465562 0.215911 0.586453 O\n0.209257 0.863129 0.626634 O\n0.875309 0.623975 0.541269 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.1555090817961946,
"density_atomic": 0.0772301057461484,
"volume": 362.5529154658241,
"volume_molar": 7.797659606727051,
"formula_full": "Ca8 Si4 O16",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -210.86734861,
"energy_per_atom": -7.530976736071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.87534861,
"band_gap": 4.2052000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.352000Z",
"spacegroup": 14
},
{
"id": "mp-1199908",
"created_at": "2022-09-04T14:40:23.775174Z",
"structure_string": "Cs28 Na4 Si32\n1.0\n13.614524 0.000000 0.000000\n0.000000 13.614524 0.000000\n0.000000 0.000000 13.614524\nCs Na Si\n28 4 32\ndirect\n0.226145 0.687283 0.456430 Cs\n0.773855 0.187283 0.043570 Cs\n0.273855 0.312717 0.956430 Cs\n0.726145 0.812717 0.543570 Cs\n0.456430 0.226145 0.687283 Cs\n0.043570 0.773855 0.187283 Cs\n0.956430 0.273855 0.312717 Cs\n0.543570 0.726145 0.812717 Cs\n0.687283 0.456430 0.226145 Cs\n0.187283 0.043570 0.773855 Cs\n0.312717 0.956430 0.273855 Cs\n0.812717 0.543570 0.726145 Cs\n0.773855 0.312717 0.543570 Cs\n0.226145 0.812717 0.956430 Cs\n0.726145 0.687283 0.043570 Cs\n0.273855 0.187283 0.456430 Cs\n0.543570 0.773855 0.312717 Cs\n0.956430 0.226145 0.812717 Cs\n0.043570 0.726145 0.687283 Cs\n0.456430 0.273855 0.187283 Cs\n0.312717 0.543570 0.773855 Cs\n0.812717 0.956430 0.226145 Cs\n0.687283 0.043570 0.726145 Cs\n0.187283 0.456430 0.273855 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.305138 0.694862 0.194862 Si\n0.694862 0.194862 0.305138 Si\n0.194862 0.305138 0.694862 Si\n0.805138 0.805138 0.805138 Si\n0.694862 0.305138 0.805138 Si\n0.305138 0.805138 0.694862 Si\n0.805138 0.694862 0.305138 Si\n0.194862 0.194862 0.194862 Si\n0.423117 0.562035 0.197331 Si\n0.576883 0.062035 0.302669 Si\n0.076883 0.437965 0.697331 Si\n0.923117 0.937965 0.802669 Si\n0.197331 0.423117 0.562035 Si\n0.302669 0.576883 0.062035 Si\n0.697331 0.076883 0.437965 Si\n0.802669 0.923117 0.937965 Si\n0.562035 0.197331 0.423117 Si\n0.062035 0.302669 0.576883 Si\n0.437965 0.697331 0.076883 Si\n0.937965 0.802669 0.923117 Si\n0.576883 0.437965 0.802669 Si\n0.423117 0.937965 0.697331 Si\n0.923117 0.562035 0.302669 Si\n0.076883 0.062035 0.197331 Si\n0.802669 0.576883 0.437965 Si\n0.697331 0.423117 0.937965 Si\n0.302669 0.923117 0.562035 Si\n0.197331 0.076883 0.062035 Si\n0.437965 0.802669 0.576883 Si\n0.937965 0.697331 0.423117 Si\n0.562035 0.302669 0.923117 Si\n0.062035 0.197331 0.076883 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cs",
"Na",
"Si"
],
"chemical_system": "Cs-Na-Si",
"density": 3.100640339060813,
"density_atomic": 0.025361362896915256,
"volume": 2523.5236868040884,
"volume_molar": 23.745335708013087,
"formula_full": "Cs28 Na4 Si32",
"formula_reduced": "Cs7NaSi8",
"formula_anonymous": "AB7C8",
"energy": -206.02461166,
"energy_per_atom": -3.2191345571875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.29661166,
"band_gap": 1.5773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.763000Z",
"spacegroup": 205
},
{
"id": "mp-4727",
"created_at": "2022-09-04T14:40:13.527417Z",
"structure_string": "Ba8 Sb16 Se32\n1.0\n21.303774 0.000000 0.000000\n0.000000 8.781316 0.000000\n0.000000 8.624587 9.297995\nBa Sb Se\n8 16 32\ndirect\n0.204633 0.156027 0.898357 Ba\n0.704633 0.843973 0.601643 Ba\n0.795367 0.843973 0.101643 Ba\n0.295367 0.156027 0.398357 Ba\n0.805485 0.344603 0.600494 Ba\n0.305485 0.655397 0.899506 Ba\n0.194515 0.655397 0.399506 Ba\n0.694515 0.344603 0.100494 Ba\n0.034011 0.895708 0.909452 Sb\n0.534010 0.104292 0.590548 Sb\n0.965989 0.104292 0.090548 Sb\n0.465989 0.895708 0.409452 Sb\n0.005320 0.486536 0.354791 Sb\n0.505320 0.513464 0.145209 Sb\n0.994680 0.513464 0.645209 Sb\n0.494680 0.486536 0.854791 Sb\n0.387853 0.870276 0.119891 Sb\n0.887853 0.129724 0.380109 Sb\n0.612147 0.129724 0.880109 Sb\n0.112147 0.870276 0.619891 Sb\n0.378532 0.337587 0.647323 Sb\n0.878532 0.662413 0.852677 Sb\n0.621468 0.662413 0.352677 Sb\n0.121468 0.337587 0.147323 Sb\n0.145790 0.304232 0.365946 Se\n0.645790 0.695768 0.134054 Se\n0.854210 0.695768 0.634054 Se\n0.354210 0.304232 0.865946 Se\n0.075142 0.893936 0.106961 Se\n0.575142 0.106064 0.393039 Se\n0.924858 0.106064 0.893039 Se\n0.424858 0.893936 0.606961 Se\n0.652988 0.267242 0.571756 Se\n0.152988 0.732758 0.928244 Se\n0.347012 0.732758 0.428244 Se\n0.847012 0.267242 0.071756 Se\n0.466687 0.519448 0.336845 Se\n0.966687 0.480552 0.163155 Se\n0.533313 0.480552 0.663155 Se\n0.033313 0.519448 0.836845 Se\n0.086641 0.268953 0.679876 Se\n0.586641 0.731047 0.820124 Se\n0.913359 0.731047 0.320124 Se\n0.413359 0.268953 0.179876 Se\n0.937774 0.139951 0.569554 Se\n0.437774 0.860049 0.930446 Se\n0.062226 0.860049 0.430446 Se\n0.562226 0.139951 0.069554 Se\n0.728202 0.815672 0.352623 Se\n0.228202 0.184328 0.147377 Se\n0.271798 0.184328 0.647377 Se\n0.771798 0.815672 0.852623 Se\n0.218319 0.695953 0.648610 Se\n0.718319 0.304047 0.851390 Se\n0.781681 0.304047 0.351390 Se\n0.281681 0.695953 0.148610 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Se"
],
"chemical_system": "Ba-Sb-Se",
"density": 5.320731343873672,
"density_atomic": 0.03219456538878582,
"volume": 1739.424009106401,
"volume_molar": 18.705457543146906,
"formula_full": "Ba8 Sb16 Se32",
"formula_reduced": "Ba(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -252.96661868,
"energy_per_atom": -4.517261047857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.86261868,
"band_gap": 0.8717000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.247000Z",
"spacegroup": 14
},
{
"id": "mp-1200615",
"created_at": "2022-09-04T14:40:34.620505Z",
"structure_string": "Li16 Zn4 P8 O32\n1.0\n10.393518 0.000000 0.000000\n0.000000 8.210081 0.000000\n0.000000 2.084558 7.946320\nLi Zn P O\n16 4 8 32\ndirect\n0.506574 0.657056 0.091382 Li\n0.006574 0.342944 0.908618 Li\n0.684175 0.656555 0.590835 Li\n0.184175 0.343445 0.409165 Li\n0.008022 0.598778 0.152383 Li\n0.508022 0.401222 0.847617 Li\n0.181630 0.604626 0.648352 Li\n0.681630 0.395374 0.351648 Li\n0.997295 0.849436 0.403647 Li\n0.497295 0.150564 0.596353 Li\n0.194321 0.850387 0.899582 Li\n0.694321 0.149613 0.100418 Li\n0.267941 0.515621 0.985076 Li\n0.767941 0.484379 0.014924 Li\n0.917626 0.522009 0.476009 Li\n0.417626 0.477991 0.523991 Li\n0.500703 0.908067 0.340276 Zn\n0.000703 0.091933 0.659724 Zn\n0.688507 0.910282 0.840945 Zn\n0.188507 0.089718 0.159055 Zn\n0.253347 0.711815 0.275927 P\n0.753347 0.288185 0.724073 P\n0.936759 0.708624 0.778559 P\n0.436759 0.291376 0.221441 P\n0.752520 0.768999 0.214881 P\n0.252520 0.231001 0.785119 P\n0.438936 0.769272 0.714286 P\n0.938936 0.230728 0.285714 P\n0.449908 0.930488 0.564403 O\n0.949908 0.069512 0.435597 O\n0.744396 0.929556 0.064182 O\n0.244396 0.070444 0.935818 O\n0.397244 0.760149 0.235178 O\n0.897244 0.239851 0.764822 O\n0.790801 0.751294 0.747055 O\n0.290801 0.248706 0.252945 O\n0.298441 0.726230 0.770411 O\n0.798441 0.273770 0.229589 O\n0.893228 0.726428 0.271475 O\n0.393228 0.273572 0.728525 O\n0.246756 0.562821 0.436061 O\n0.746756 0.437179 0.563939 O\n0.947520 0.560230 0.938273 O\n0.447520 0.439770 0.061727 O\n0.192460 0.663238 0.122463 O\n0.692460 0.336762 0.877537 O\n0.993818 0.659809 0.622424 O\n0.493818 0.340191 0.377576 O\n0.178507 0.863036 0.314231 O\n0.678507 0.136964 0.685769 O\n0.012516 0.861830 0.810356 O\n0.512516 0.138170 0.189644 O\n0.689567 0.617494 0.163209 O\n0.189567 0.382506 0.836791 O\n0.500995 0.618998 0.658801 O\n0.000995 0.381002 0.341199 O\n0.675881 0.807950 0.364174 O\n0.175881 0.192050 0.635826 O\n0.515306 0.805900 0.864582 O\n0.015306 0.194100 0.135418 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"O"
],
"chemical_system": "Li-O-P-Zn",
"density": 2.773301040430682,
"density_atomic": 0.08848612683077044,
"volume": 678.0723956281859,
"volume_molar": 6.80574568657224,
"formula_full": "Li16 Zn4 P8 O32",
"formula_reduced": "Li4Zn(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -397.23982115,
"energy_per_atom": -6.620663685833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.25582115,
"band_gap": 4.6914,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.931000Z",
"spacegroup": 4
},
{
"id": "mp-1233020",
"created_at": "2022-09-04T14:40:13.532828Z",
"structure_string": "Mg1 As4 P4 O16\n1.0\n5.017051 0.000000 0.000000\n0.000000 8.555570 -0.341861\n0.000000 -0.355268 8.536858\nMg As P O\n1 4 4 16\ndirect\n0.750000 0.064174 0.459984 Mg\n0.250000 0.636322 0.697826 As\n0.750000 0.314486 0.295158 As\n0.750000 0.136493 0.825894 As\n0.250000 0.838587 0.238807 As\n0.250000 0.284607 0.624573 P\n0.750000 0.725773 0.385079 P\n0.750000 0.808985 0.871032 P\n0.250000 0.171077 0.099363 P\n0.250000 0.334645 0.461328 O\n0.750000 0.642475 0.533358 O\n0.750000 0.907484 0.024051 O\n0.250000 0.095738 0.931569 O\n0.250000 0.427648 0.755804 O\n0.750000 0.649924 0.222603 O\n0.750000 0.931828 0.735474 O\n0.250000 0.048734 0.231470 O\n0.999522 0.273137 0.128145 O\n0.501245 0.699635 0.848452 O\n0.992078 0.859426 0.400377 O\n0.503645 0.179146 0.651339 O\n0.998755 0.699635 0.848452 O\n0.500478 0.273137 0.128145 O\n0.996355 0.179146 0.651339 O\n0.507922 0.859426 0.400377 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"As",
"P",
"O"
],
"chemical_system": "As-Mg-O-P",
"density": 3.1950159656928117,
"density_atomic": 0.06833878659729217,
"volume": 365.8244643312205,
"volume_molar": 8.812185670616836,
"formula_full": "Mg1 As4 P4 O16",
"formula_reduced": "MgAs4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -173.83833643999998,
"energy_per_atom": -6.953533457599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.84633644,
"band_gap": 0.8364000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.719000Z",
"spacegroup": 6
},
{
"id": "mp-1522087",
"created_at": "2022-09-04T14:43:09.100085Z",
"structure_string": "K1 Pr1 V4 O12\n1.0\n0.000000 3.614465 4.823682\n0.000000 -3.614465 4.823682\n7.219039 0.000000 0.000000\nK Pr V O\n1 1 4 12\ndirect\n0.035003 0.035003 0.500000 K\n0.547016 0.547016 0.000000 Pr\n0.539668 0.035756 0.752708 V\n0.539668 0.035756 0.247292 V\n0.035756 0.539668 0.247292 V\n0.035756 0.539668 0.752708 V\n0.724036 0.195353 0.781891 O\n0.195353 0.724036 0.781891 O\n0.195353 0.724036 0.218109 O\n0.724036 0.195353 0.218109 O\n0.718654 0.718654 0.741144 O\n0.263640 0.263640 0.773500 O\n0.263640 0.263640 0.226500 O\n0.718654 0.718654 0.258856 O\n0.487999 0.953056 0.000000 O\n0.500952 0.023360 0.500000 O\n0.953056 0.487999 0.000000 O\n0.023360 0.500952 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Pr",
"V",
"O"
],
"chemical_system": "K-O-Pr-V",
"density": 3.798062379437194,
"density_atomic": 0.07150566145260541,
"volume": 251.72831960907826,
"volume_molar": 8.421907633134097,
"formula_full": "K1 Pr1 V4 O12",
"formula_reduced": "KPrV4O12",
"formula_anonymous": "ABC4D12",
"energy": -146.94780905000002,
"energy_per_atom": -8.163767169444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.90380905,
"band_gap": 0.4873,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.832000Z",
"spacegroup": 38
}
]
}