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=-formation_energy_per_atom&page=10167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10165",
"results": [
{
"id": "mp-657794",
"created_at": "2022-09-04T14:40:23.760471Z",
"structure_string": "Ta2 Si4 H70 C24 N8\n1.0\n-8.345555 0.000000 0.000000\n3.918787 9.477211 0.000000\n-0.639715 -4.833928 -13.918380\nTa Si H C N\n2 4 70 24 8\ndirect\n0.805910 0.267183 0.810105 Ta\n0.194090 0.732817 0.189895 Ta\n0.557854 0.996019 0.769825 Si\n0.442146 0.003981 0.230175 Si\n0.180193 0.820681 0.391992 Si\n0.819807 0.179319 0.608008 Si\n0.942291 0.656359 0.641296 H\n0.570486 0.307263 0.965674 H\n0.905436 0.033758 0.536347 H\n0.094564 0.966242 0.463653 H\n0.033724 0.434662 0.595563 H\n0.787516 0.181673 0.067417 H\n0.980836 0.600794 0.769313 H\n0.642962 0.519407 0.575101 H\n0.676605 0.357921 0.488615 H\n0.012989 0.771673 0.980734 H\n0.706789 0.587792 0.195620 H\n0.617746 0.003280 0.942447 H\n0.949396 0.359386 0.057220 H\n0.966276 0.565338 0.404437 H\n0.359046 0.542888 0.141140 H\n0.098561 0.345794 0.535172 H\n0.541190 0.171131 0.500755 H\n0.309985 0.083920 0.674941 H\n0.476359 0.507422 0.331263 H\n0.429514 0.692737 0.034326 H\n0.193566 0.330138 0.288569 H\n0.704485 0.803894 0.858818 H\n0.532272 0.335577 0.646706 H\n0.523641 0.492578 0.668737 H\n0.293211 0.412208 0.804380 H\n0.474194 0.102459 0.874964 H\n0.719334 0.918623 0.600393 H\n0.275950 0.746100 0.567686 H\n0.295515 0.196106 0.141182 H\n0.131962 0.297039 0.662361 H\n0.071008 0.037208 0.336227 H\n0.458810 0.828869 0.499245 H\n0.690015 0.916080 0.325059 H\n0.525806 0.897541 0.125036 H\n0.474403 0.721444 0.849048 H\n0.592746 0.775504 0.749069 H\n0.407254 0.224496 0.250931 H\n0.236683 0.889176 0.734394 H\n0.928992 0.962792 0.663773 H\n0.257538 0.527675 0.026205 H\n0.357038 0.480593 0.424899 H\n0.806434 0.669862 0.711431 H\n0.323395 0.642079 0.511385 H\n0.724050 0.253900 0.432314 H\n0.987011 0.228327 0.019266 H\n0.057709 0.343641 0.358704 H\n0.742462 0.472325 0.973795 H\n0.763317 0.110824 0.265606 H\n0.525597 0.278556 0.150952 H\n0.831765 0.862627 0.187107 H\n0.467728 0.664423 0.353294 H\n0.050604 0.640614 0.942780 H\n0.901439 0.654206 0.464828 H\n0.269208 0.360181 0.928948 H\n0.164575 0.482781 0.842797 H\n0.167121 0.100438 0.938260 H\n0.341585 0.962009 0.627100 H\n0.832879 0.899562 0.061740 H\n0.019164 0.399206 0.230687 H\n0.168235 0.137373 0.812893 H\n0.972219 0.027313 0.869556 H\n0.658415 0.037991 0.372900 H\n0.868038 0.702961 0.337639 H\n0.212484 0.818327 0.932583 H\n0.640954 0.457112 0.858860 H\n0.382254 0.996720 0.057553 H\n0.280666 0.081377 0.399607 H\n0.730792 0.639819 0.071052 H\n0.835425 0.517219 0.157203 H\n0.027781 0.972687 0.130444 H\n0.418398 0.930894 0.130407 C\n0.089767 0.124529 0.868119 C\n0.958668 0.672192 0.400101 C\n0.800068 0.615943 0.143787 C\n0.585716 0.807246 0.810101 C\n0.121139 0.399180 0.290782 C\n0.414284 0.192754 0.189899 C\n0.391863 0.551341 0.351231 C\n0.887818 0.272698 0.021460 C\n0.685941 0.395585 0.930579 C\n0.342353 0.981842 0.694309 C\n0.676762 0.246723 0.497445 C\n0.314059 0.604415 0.069421 C\n0.878861 0.600820 0.709218 C\n0.112182 0.727302 0.978540 C\n0.910233 0.875471 0.131881 C\n0.657647 0.018158 0.305691 C\n0.845359 0.007517 0.601917 C\n0.154641 0.992483 0.398083 C\n0.199932 0.384057 0.856213 C\n0.581602 0.069106 0.869593 C\n0.323238 0.753277 0.502555 C\n0.041332 0.327808 0.599899 C\n0.608137 0.448659 0.648769 C\n0.187049 0.666139 0.075205 N\n0.763663 0.449894 0.715741 N\n0.046319 0.257859 0.848103 N\n0.733390 0.143435 0.713227 N\n0.953681 0.742141 0.151897 N\n0.812951 0.333861 0.924795 N\n0.236337 0.550106 0.284259 N\n0.266610 0.856565 0.286773 N\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ta",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Ta",
"density": 1.425621437724671,
"density_atomic": 0.09810684116837172,
"volume": 1100.8406622189534,
"volume_molar": 6.138349465013103,
"formula_full": "Ta2 Si4 H70 C24 N8",
"formula_reduced": "TaSi2H35(C3N)4",
"formula_anonymous": "AB2C4D12E35",
"energy": -478.81144962,
"energy_per_atom": -4.433439348333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.92344962,
"band_gap": 0.7052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.669000Z",
"spacegroup": 2
},
{
"id": "mp-1175794",
"created_at": "2022-09-04T14:40:23.767865Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006531 0.000000 0.000000\n-1.691590 7.541561 0.000000\n-1.565886 -1.440748 7.468596\nLi Mn Co O\n9 2 5 16\ndirect\n0.501068 0.751589 0.760223 Li\n0.004465 0.374283 0.123355 Li\n0.498990 0.999540 0.488168 Li\n0.998733 0.877543 0.623552 Li\n0.499521 0.507727 0.002605 Li\n0.982121 0.117226 0.367594 Li\n0.016725 0.629928 0.884902 Li\n0.501970 0.239888 0.248272 Li\n0.504491 0.874558 0.127572 Li\n0.003029 0.996728 0.006748 Mn\n0.497271 0.632849 0.366598 Mn\n0.998572 0.249234 0.750735 Co\n0.996626 0.498446 0.500119 Co\n0.502269 0.114259 0.884783 Co\n0.999971 0.752331 0.247711 Co\n0.494187 0.372981 0.624860 Co\n0.785153 0.762235 0.013162 O\n0.253833 0.397766 0.384013 O\n0.770178 0.002675 0.771826 O\n0.248919 0.890962 0.878038 O\n0.748457 0.520741 0.257116 O\n0.245656 0.144791 0.639082 O\n0.252796 0.631444 0.145699 O\n0.747167 0.255252 0.504500 O\n0.245038 0.743853 0.478133 O\n0.753650 0.357143 0.857329 O\n0.220616 0.987847 0.237023 O\n0.748918 0.855149 0.369853 O\n0.241312 0.496298 0.741650 O\n0.764178 0.120289 0.112935 O\n0.729628 0.611593 0.602748 O\n0.244492 0.232850 0.999092 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.257465616185175,
"density_atomic": 0.11347830828702431,
"volume": 281.9922193328912,
"volume_molar": 5.306865118898324,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.76426055,
"energy_per_atom": -6.5551331421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.24626055,
"band_gap": 1.6401000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.188000Z",
"spacegroup": 1
},
{
"id": "mp-1046861",
"created_at": "2022-09-04T14:40:23.809544Z",
"structure_string": "Nb4 Zn4 Co2 O16\n1.0\n2.980901 9.690856 0.000000\n-2.980901 9.690856 0.000000\n0.000000 0.027664 5.285080\nNb Zn Co O\n4 4 2 16\ndirect\n0.722248 0.049632 0.766316 Nb\n0.950368 0.277752 0.733684 Nb\n0.277752 0.950368 0.233684 Nb\n0.049632 0.722248 0.266316 Nb\n0.567478 0.873568 0.736873 Zn\n0.126432 0.432522 0.763127 Zn\n0.432522 0.126432 0.263127 Zn\n0.873568 0.567478 0.236873 Zn\n0.354205 0.645795 0.750000 Co\n0.645795 0.354205 0.250000 Co\n0.811401 0.049162 0.426033 O\n0.950838 0.188599 0.073967 O\n0.188599 0.950838 0.573967 O\n0.049162 0.811401 0.926033 O\n0.566084 0.319919 0.913350 O\n0.680081 0.433916 0.586650 O\n0.433916 0.680081 0.086650 O\n0.319919 0.566084 0.413350 O\n0.715343 0.926860 0.062824 O\n0.073140 0.284657 0.437176 O\n0.159816 0.453594 0.135464 O\n0.546406 0.840184 0.364536 O\n0.840184 0.546406 0.864536 O\n0.453594 0.159816 0.635464 O\n0.926860 0.715343 0.562824 O\n0.284657 0.073140 0.937176 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Nb",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Zn",
"density": 5.476944435654599,
"density_atomic": 0.08514949835216805,
"volume": 305.3453103442505,
"volume_molar": 7.072432458842156,
"formula_full": "Nb4 Zn4 Co2 O16",
"formula_reduced": "Nb2Zn2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -200.6216186,
"energy_per_atom": -7.7162161000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.3536186,
"band_gap": 2.3978999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.197000Z",
"spacegroup": 15
},
{
"id": "mp-1013536",
"created_at": "2022-09-04T14:40:27.364802Z",
"structure_string": "Sr3 P1 N1\n1.0\n5.670000 0.000000 0.000000\n0.000000 5.670000 0.000000\n0.000000 0.000000 5.670000\nSr P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"P",
"N"
],
"chemical_system": "N-P-Sr",
"density": 2.8043074318005874,
"density_atomic": 0.027429685468788934,
"volume": 182.28426299999998,
"volume_molar": 21.954829802377198,
"formula_full": "Sr3 P1 N1",
"formula_reduced": "Sr3PN",
"formula_anonymous": "ABC3",
"energy": -18.00896255,
"energy_per_atom": -3.60179251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.64796255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.344000Z",
"spacegroup": 221
},
{
"id": "mp-1276755",
"created_at": "2022-09-04T14:40:23.757528Z",
"structure_string": "Sr4 Fe2 Os2 O12\n1.0\n-3.983131 -3.983142 0.000001\n0.000046 3.983097 -3.983121\n3.980865 -3.980873 -7.964066\nSr Fe Os O\n4 2 2 12\ndirect\n0.623804 0.247610 0.128535 Sr\n0.126316 0.252631 0.621021 Sr\n0.876196 0.752391 0.371464 Sr\n0.373684 0.747368 0.878978 Sr\n0.001292 0.002585 0.996112 Fe\n0.498705 0.997409 0.503899 Fe\n0.750000 0.499999 0.750002 Os\n0.250000 0.500001 0.249999 Os\n0.126856 0.253711 0.124679 O\n0.626909 0.253817 0.626660 O\n0.373144 0.251492 0.375293 O\n0.873099 0.253532 0.873306 O\n0.621647 0.748505 0.124705 O\n0.119563 0.746467 0.626691 O\n0.373148 0.746296 0.375321 O\n0.873095 0.746191 0.873338 O\n0.126859 0.748505 0.124706 O\n0.626904 0.746467 0.626692 O\n0.878348 0.251492 0.375293 O\n0.380431 0.253532 0.873306 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Os",
"O"
],
"chemical_system": "Fe-O-Os-Sr",
"density": 6.799629198929664,
"density_atomic": 0.07915604443650641,
"volume": 252.66548047436402,
"volume_molar": 7.607935443048258,
"formula_full": "Sr4 Fe2 Os2 O12",
"formula_reduced": "Sr2FeOsO6",
"formula_anonymous": "ABC2D6",
"energy": -152.04677764,
"energy_per_atom": -7.602338882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.29077764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.596000Z",
"spacegroup": 166
},
{
"id": "mp-562468",
"created_at": "2022-09-04T14:40:23.759064Z",
"structure_string": "Ti2 F6\n1.0\n4.846008 -2.776552 0.000000\n4.846008 2.776552 0.000000\n3.255165 0.000000 4.538385\nTi F\n2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.729092 0.770908 F\n0.770908 0.250000 0.729092 F\n0.270908 0.229092 0.750000 F\n0.229092 0.750000 0.270908 F\n0.750000 0.270908 0.229092 F\n0.729092 0.770908 0.250000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"F"
],
"chemical_system": "F-Ti",
"density": 2.85152267096262,
"density_atomic": 0.06550413528880067,
"volume": 122.12969402204703,
"volume_molar": 9.193527604706222,
"formula_full": "Ti2 F6",
"formula_reduced": "TiF3",
"formula_anonymous": "AB3",
"energy": -56.6114902,
"energy_per_atom": -7.076436275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.8394902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.00095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.771000Z",
"spacegroup": 167
},
{
"id": "mp-1111001",
"created_at": "2022-09-04T14:40:23.759482Z",
"structure_string": "Na3 Ti1 F6\n1.0\n0.000000 4.165296 4.165296\n4.165296 0.000000 4.165296\n4.165296 4.165296 0.000000\nNa Ti F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.236845 0.236845 0.763155 F\n0.236845 0.763155 0.763155 F\n0.763155 0.763155 0.236845 F\n0.236845 0.763155 0.236845 F\n0.763155 0.236845 0.763155 F\n0.763155 0.236845 0.236845 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 2.651963776006617,
"density_atomic": 0.06918825804901046,
"volume": 144.53319511117567,
"volume_molar": 8.703992454520437,
"formula_full": "Na3 Ti1 F6",
"formula_reduced": "Na3TiF6",
"formula_anonymous": "AB3C6",
"energy": -55.00259053,
"energy_per_atom": -5.500259053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.23059053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0009098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.815000Z",
"spacegroup": 225
},
{
"id": "mp-861534",
"created_at": "2022-09-04T14:40:23.771818Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000015 -0.000094 4.920849\n11.338041 -0.001194 0.000031\n-0.000650 5.980416 -0.000237\nLi Ni P O\n4 4 4 16\ndirect\n0.988332 0.061907 0.214830 Li\n0.488412 0.438109 0.714711 Li\n0.988405 0.561839 0.285309 Li\n0.488305 0.938172 0.785199 Li\n0.485157 0.668150 0.047383 Ni\n0.985090 0.831883 0.547348 Ni\n0.485206 0.168110 0.452689 Ni\n0.985212 0.331862 0.952637 Ni\n0.998024 0.089801 0.729163 P\n0.498135 0.410205 0.229032 P\n0.998142 0.589785 0.770919 P\n0.498071 0.910230 0.270867 P\n0.391849 0.038537 0.240278 O\n0.891859 0.461487 0.740250 O\n0.391813 0.538489 0.259760 O\n0.891861 0.961476 0.759702 O\n0.312373 0.089027 0.708554 O\n0.812437 0.411001 0.208508 O\n0.312448 0.588973 0.791447 O\n0.812374 0.910996 0.291415 O\n0.914547 0.160082 0.942645 O\n0.415050 0.339785 0.442276 O\n0.915060 0.660205 0.557643 O\n0.414720 0.839856 0.057488 O\n0.880186 0.146844 0.512307 O\n0.380151 0.353147 0.012224 O\n0.880177 0.646814 0.987728 O\n0.380161 0.853224 0.487689 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1971334175614126,
"density_atomic": 0.08391673539705144,
"volume": 333.6640762717734,
"volume_molar": 7.1763286923714125,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.88448863,
"energy_per_atom": -6.995874593928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.72848863,
"band_gap": 3.2716,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.862000Z",
"spacegroup": 33
},
{
"id": "mp-1027874",
"created_at": "2022-09-04T14:40:23.772709Z",
"structure_string": "Mg14 V1 Fe1\n1.0\n6.286599 0.000000 0.000000\n-3.143300 5.444354 -0.000000\n0.000000 0.000000 9.908848\nMg V Fe\n14 1 1\ndirect\n0.166851 0.833425 0.125000 Mg\n0.168430 0.834215 0.625000 Mg\n0.666575 0.333149 0.125000 Mg\n0.665785 0.331570 0.625000 Mg\n0.666575 0.833425 0.125000 Mg\n0.665785 0.834215 0.625000 Mg\n0.327192 0.172808 0.372522 Mg\n0.327192 0.172808 0.877478 Mg\n0.327192 0.654386 0.372522 Mg\n0.327192 0.654386 0.877478 Mg\n0.845614 0.172808 0.372522 Mg\n0.845614 0.172808 0.877478 Mg\n0.833333 0.666667 0.375793 Mg\n0.833333 0.666667 0.874207 Mg\n0.166667 0.333333 0.625000 V\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Fe"
],
"chemical_system": "Fe-Mg-V",
"density": 2.1889015544439334,
"density_atomic": 0.04717747586785847,
"volume": 339.1448928894612,
"volume_molar": 12.764864268846614,
"formula_full": "Mg14 V1 Fe1",
"formula_reduced": "Mg14VFe",
"formula_anonymous": "ABC14",
"energy": -37.45968588,
"energy_per_atom": -2.3412303675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.45968588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0641416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.735000Z",
"spacegroup": 187
},
{
"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-1192792",
"created_at": "2022-09-04T14:40:23.776884Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n13.159769 0.000000 0.000000\n0.000000 13.167603 0.000000\n0.000000 0.000000 17.986770\nSr Ru O\n4 4 12\ndirect\n0.504777 0.510503 0.250000 Sr\n0.995223 0.010503 0.250000 Sr\n0.495223 0.489497 0.750000 Sr\n0.004777 0.989497 0.750000 Sr\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.957749 0.976534 0.002191 O\n0.542251 0.476534 0.497809 O\n0.042251 0.023466 0.502191 O\n0.457749 0.523466 0.997809 O\n0.042251 0.023466 0.997809 O\n0.457749 0.523466 0.502191 O\n0.957749 0.976534 0.497809 O\n0.542251 0.476534 0.002191 O\n0.558422 0.994022 0.250000 O\n0.941578 0.494022 0.250000 O\n0.441578 0.005978 0.750000 O\n0.058422 0.505978 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 0.5044028412354403,
"density_atomic": 0.006416849067071105,
"volume": 3116.7945187666323,
"volume_molar": 93.84887656004561,
"formula_full": "Sr4 Ru4 O12",
"formula_reduced": "SrRuO3",
"formula_anonymous": "ABC3",
"energy": -63.84962426999999,
"energy_per_atom": -3.1924812135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.91762427,
"band_gap": 0.0072,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.111000Z",
"spacegroup": 62
},
{
"id": "mp-1224667",
"created_at": "2022-09-04T14:40:23.785568Z",
"structure_string": "In2 Sb6 P12 O48\n1.0\n8.742271 0.000000 0.000000\n0.000000 8.535846 0.000000\n0.000000 8.353906 12.012953\nIn Sb P O\n2 6 12 48\ndirect\n0.718416 0.873420 0.377152 In\n0.281584 0.873420 0.877152 In\n0.717322 0.634881 0.115878 Sb\n0.282678 0.634881 0.615878 Sb\n0.784004 0.365317 0.885105 Sb\n0.215996 0.365317 0.385105 Sb\n0.784099 0.132373 0.615923 Sb\n0.215901 0.132373 0.115923 Sb\n0.132632 0.527436 0.855302 P\n0.867368 0.527436 0.355302 P\n0.366844 0.460346 0.146907 P\n0.633156 0.460346 0.646907 P\n0.360905 0.759797 0.346512 P\n0.639095 0.759797 0.846512 P\n0.128188 0.255322 0.641695 P\n0.871812 0.255322 0.141695 P\n0.997553 0.961642 0.005725 P\n0.002447 0.961642 0.505725 P\n0.505625 0.043642 0.998197 P\n0.494375 0.043642 0.498197 P\n0.978328 0.501175 0.811123 O\n0.021672 0.501175 0.311123 O\n0.534064 0.465674 0.183888 O\n0.465936 0.465674 0.683888 O\n0.187087 0.324280 0.953249 O\n0.812913 0.324280 0.453249 O\n0.316698 0.655841 0.052127 O\n0.683302 0.655841 0.552127 O\n0.920990 0.761532 0.061719 O\n0.079010 0.761532 0.561719 O\n0.587349 0.236554 0.958916 O\n0.412651 0.236554 0.458916 O\n0.252713 0.596676 0.760991 O\n0.747287 0.596676 0.260991 O\n0.261866 0.374244 0.250811 O\n0.738134 0.374244 0.750811 O\n0.249375 0.933861 0.277980 O\n0.750625 0.933861 0.777980 O\n0.225203 0.077819 0.703454 O\n0.774797 0.077819 0.203454 O\n0.112896 0.997486 0.919987 O\n0.887104 0.997486 0.419987 O\n0.383557 0.015394 0.084492 O\n0.616443 0.015394 0.584492 O\n0.315811 0.613181 0.319657 O\n0.684189 0.613181 0.819657 O\n0.166982 0.397105 0.672721 O\n0.833018 0.397105 0.172721 O\n0.122228 0.668643 0.885842 O\n0.877772 0.668643 0.385842 O\n0.365601 0.307792 0.119015 O\n0.634399 0.307792 0.619015 O\n0.329171 0.672231 0.471116 O\n0.670829 0.672231 0.971116 O\n0.143776 0.365689 0.513216 O\n0.856224 0.365689 0.013216 O\n0.866217 0.109502 0.947887 O\n0.133783 0.109502 0.447887 O\n0.619847 0.876532 0.072234 O\n0.380153 0.876532 0.572234 O\n0.527456 0.806162 0.316804 O\n0.472544 0.806162 0.816804 O\n0.952606 0.217933 0.668480 O\n0.047394 0.217933 0.168480 O\n0.065760 0.964743 0.104100 O\n0.934240 0.964743 0.604100 O\n0.443223 0.045775 0.901797 O\n0.556777 0.045775 0.401797 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"In",
"Sb",
"P",
"O"
],
"chemical_system": "In-O-P-Sb",
"density": 3.889710155855703,
"density_atomic": 0.07585571367172517,
"volume": 896.438734915583,
"volume_molar": 7.938941535849953,
"formula_full": "In2 Sb6 P12 O48",
"formula_reduced": "InSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -494.51514928,
"energy_per_atom": -7.272281607058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.53914928,
"band_gap": 2.5289,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.577000Z",
"spacegroup": 7
}
]
}