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=-energy&page=10390",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10388",
"results": [
{
"id": "mp-756790",
"created_at": "2022-09-04T14:39:15.696528Z",
"structure_string": "K12 Co4 P4 C4 O28\n1.0\n0.000248 6.970495 0.000467\n-9.583393 0.000159 5.639469\n9.568015 0.001733 5.667660\nK Co P C O\n12 4 4 4 28\ndirect\n0.249109 0.343659 0.414001 K\n0.252289 0.843198 0.913276 K\n0.749262 0.656640 0.585995 K\n0.750907 0.156724 0.086395 K\n0.010325 0.983731 0.274192 K\n0.010855 0.483649 0.773823 K\n0.490312 0.983132 0.273476 K\n0.489870 0.481816 0.772300 K\n0.510146 0.016529 0.725687 K\n0.510736 0.515993 0.226239 K\n0.990175 0.016544 0.726532 K\n0.989578 0.518294 0.227701 K\n0.750105 0.704234 0.053935 Co\n0.249850 0.295854 0.946156 Co\n0.750808 0.203990 0.555186 Co\n0.251198 0.795890 0.444867 Co\n0.249035 0.158621 0.578563 P\n0.250900 0.657951 0.077842 P\n0.749428 0.841604 0.421523 P\n0.750690 0.342067 0.922293 P\n0.748819 0.330330 0.413354 C\n0.750910 0.830577 0.913141 C\n0.249246 0.669516 0.586523 C\n0.250473 0.169359 0.086809 C\n0.251050 0.104309 0.156276 O\n0.249420 0.604498 0.656057 O\n0.751571 0.895545 0.843589 O\n0.748342 0.395499 0.343939 O\n0.743833 0.395023 0.547827 O\n0.749161 0.895345 0.047680 O\n0.242912 0.604767 0.452087 O\n0.250430 0.104671 0.952257 O\n0.754354 0.195827 0.353311 O\n0.751837 0.695930 0.853210 O\n0.255568 0.804024 0.646405 O\n0.249892 0.304023 0.146822 O\n0.246820 0.998524 0.489986 O\n0.250981 0.498211 0.987897 O\n0.746880 0.001625 0.510704 O\n0.750055 0.501818 0.011977 O\n0.750260 0.800509 0.266931 O\n0.750953 0.300986 0.767538 O\n0.249539 0.200432 0.733327 O\n0.250850 0.698743 0.232563 O\n0.067752 0.217659 0.542663 O\n0.069377 0.716930 0.042193 O\n0.430686 0.215710 0.541095 O\n0.432352 0.716922 0.042017 O\n0.567982 0.782110 0.456754 O\n0.569163 0.282914 0.957766 O\n0.930859 0.784097 0.458733 O\n0.932095 0.283447 0.958588 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-K-O-P",
"density": 2.9148944407613904,
"density_atomic": 0.06889945720039509,
"volume": 754.7229268984984,
"volume_molar": 8.740476347272976,
"formula_full": "K12 Co4 P4 C4 O28",
"formula_reduced": "K3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -355.43184136,
"energy_per_atom": -6.835227718461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.64384136,
"band_gap": 2.5829,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.734000Z",
"spacegroup": 11
},
{
"id": "mp-768765",
"created_at": "2022-09-04T14:41:02.354317Z",
"structure_string": "Li8 Bi8 B8 O28\n1.0\n6.503450 0.000000 0.000000\n0.000000 10.479953 0.000000\n0.000000 5.117997 9.250420\nLi Bi B O\n8 8 8 28\ndirect\n0.280230 0.598842 0.979682 Li\n0.907847 0.499756 0.724101 Li\n0.407847 0.500244 0.775899 Li\n0.219770 0.598842 0.479682 Li\n0.780230 0.401158 0.520318 Li\n0.592153 0.499756 0.224101 Li\n0.092153 0.500244 0.275899 Li\n0.719770 0.401158 0.020318 Li\n0.455112 0.001672 0.815593 Bi\n0.044888 0.001672 0.315593 Bi\n0.574018 0.800099 0.596649 Bi\n0.925982 0.800099 0.096649 Bi\n0.074018 0.199901 0.903351 Bi\n0.425982 0.199901 0.403351 Bi\n0.955112 0.998328 0.684407 Bi\n0.544888 0.998328 0.184407 Bi\n0.747370 0.660734 0.932557 B\n0.151464 0.766494 0.657598 B\n0.752630 0.660734 0.432557 B\n0.348536 0.766494 0.157598 B\n0.651464 0.233506 0.842402 B\n0.247370 0.339266 0.567443 B\n0.848536 0.233506 0.342402 B\n0.252630 0.339266 0.067443 B\n0.128720 0.981543 0.902558 O\n0.795957 0.811389 0.876668 O\n0.248564 0.810744 0.747527 O\n0.371280 0.981543 0.402558 O\n0.963259 0.834493 0.596355 O\n0.648080 0.609763 0.851447 O\n0.704043 0.811389 0.376668 O\n0.243505 0.670670 0.621664 O\n0.251436 0.810744 0.247527 O\n0.536741 0.834493 0.096355 O\n0.700025 0.569380 0.574835 O\n0.200025 0.430620 0.925165 O\n0.851920 0.609763 0.351447 O\n0.256495 0.670670 0.121664 O\n0.743505 0.329330 0.878336 O\n0.148080 0.390237 0.648553 O\n0.799975 0.569380 0.074835 O\n0.299975 0.430620 0.425165 O\n0.463259 0.165507 0.903645 O\n0.748564 0.189256 0.752473 O\n0.756495 0.329330 0.378336 O\n0.295957 0.188611 0.623332 O\n0.351920 0.390237 0.148553 O\n0.036741 0.165507 0.403645 O\n0.628720 0.018457 0.597442 O\n0.751436 0.189256 0.252473 O\n0.204043 0.188611 0.123332 O\n0.871280 0.018457 0.097442 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.957263995910463,
"density_atomic": 0.0824781196821244,
"volume": 630.4702410822543,
"volume_molar": 7.301501032285521,
"formula_full": "Li8 Bi8 B8 O28",
"formula_reduced": "Li2Bi2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -355.44024267,
"energy_per_atom": -6.8353892821153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.20424267,
"band_gap": 3.1397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.824000Z",
"spacegroup": 14
},
{
"id": "mp-1195262",
"created_at": "2022-09-04T14:42:26.978525Z",
"structure_string": "Ag4 Bi4 I16 O48\n1.0\n2.844328 16.075969 0.000000\n-2.844328 16.075969 0.000000\n0.000000 0.137052 12.880753\nAg Bi I O\n4 4 16 48\ndirect\n0.573169 0.153015 0.283519 Ag\n0.153015 0.573169 0.783519 Ag\n0.701168 0.170619 0.870743 Ag\n0.170619 0.701168 0.370743 Ag\n0.764953 0.195236 0.164671 Bi\n0.195236 0.764953 0.664671 Bi\n0.956555 0.589402 0.165748 Bi\n0.589402 0.956555 0.665748 Bi\n0.317440 0.793891 0.257904 I\n0.793891 0.317440 0.757904 I\n0.910374 0.279177 0.026410 I\n0.279177 0.910374 0.526410 I\n0.299191 0.697216 0.956586 I\n0.697216 0.299191 0.456586 I\n0.149345 0.637897 0.124697 I\n0.637897 0.149345 0.624697 I\n0.635215 0.035434 0.963052 I\n0.035434 0.635215 0.463052 I\n0.428655 0.962809 0.067605 I\n0.962809 0.428655 0.567605 I\n0.834223 0.479272 0.298134 I\n0.479272 0.834223 0.798134 I\n0.453254 0.055656 0.371242 I\n0.055656 0.453254 0.871242 I\n0.075602 0.945982 0.288158 O\n0.945982 0.075602 0.788158 O\n0.503438 0.600096 0.373123 O\n0.600096 0.503438 0.873123 O\n0.483652 0.576040 0.162033 O\n0.576040 0.483652 0.662033 O\n0.988092 0.106147 0.087351 O\n0.106147 0.988092 0.587351 O\n0.109276 0.154534 0.106001 O\n0.154534 0.109276 0.606001 O\n0.084898 0.106247 0.907055 O\n0.106247 0.084898 0.407055 O\n0.066307 0.859690 0.031924 O\n0.859690 0.066307 0.531924 O\n0.564184 0.390390 0.001091 O\n0.390390 0.564184 0.501091 O\n0.292535 0.640285 0.839701 O\n0.640285 0.292535 0.339701 O\n0.940362 0.891680 0.210795 O\n0.891680 0.940362 0.710795 O\n0.424273 0.419538 0.184687 O\n0.419538 0.424273 0.684687 O\n0.173216 0.518031 0.200433 O\n0.518031 0.173216 0.700433 O\n0.731241 0.930840 0.099615 O\n0.930840 0.731241 0.599615 O\n0.423272 0.319341 0.972480 O\n0.319341 0.423272 0.472480 O\n0.884858 0.864688 0.917143 O\n0.864688 0.884858 0.417143 O\n0.676228 0.803565 0.039709 O\n0.803565 0.676228 0.539709 O\n0.259603 0.141587 0.947542 O\n0.141587 0.259603 0.447542 O\n0.259661 0.183469 0.160540 O\n0.183469 0.259661 0.660540 O\n0.756146 0.654316 0.242053 O\n0.654316 0.756146 0.742053 O\n0.635795 0.605411 0.215498 O\n0.605411 0.635795 0.715498 O\n0.659127 0.648885 0.417325 O\n0.648885 0.659127 0.917325 O\n0.697877 0.881778 0.300817 O\n0.881778 0.697877 0.800817 O\n0.207549 0.345576 0.316419 O\n0.345576 0.207549 0.816419 O\n0.462695 0.109066 0.489307 O\n0.109066 0.462695 0.989307 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"I",
"O"
],
"chemical_system": "Ag-Bi-I-O",
"density": 5.73153553563091,
"density_atomic": 0.06112296480896988,
"volume": 1177.9533310438158,
"volume_molar": 9.852501067023246,
"formula_full": "Ag4 Bi4 I16 O48",
"formula_reduced": "AgBi(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -355.44695556,
"energy_per_atom": -4.936763271666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.47095556,
"band_gap": 2.4344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.311000Z",
"spacegroup": 9
},
{
"id": "mp-1580470",
"created_at": "2022-09-04T14:39:16.954227Z",
"structure_string": "K12 Co4 P4 C4 O28\n1.0\n-0.003418 6.973422 5.660541\n-0.001018 -6.973043 5.658023\n9.572276 -0.001944 0.023683\nK Co P C O\n12 4 4 4 28\ndirect\n0.502511 0.255356 0.069551 K\n0.003873 0.750711 0.070308 K\n0.497601 0.744628 0.930420 K\n0.995920 0.249511 0.929854 K\n0.134298 0.123634 0.291437 K\n0.632912 0.622571 0.293801 K\n0.374182 0.884002 0.291486 K\n0.872287 0.383983 0.294400 K\n0.625852 0.116105 0.708277 K\n0.127671 0.616021 0.705903 K\n0.865623 0.876743 0.708651 K\n0.367079 0.377117 0.706216 K\n0.253786 0.504357 0.351413 Co\n0.746340 0.495802 0.648606 Co\n0.754453 0.004378 0.349839 Co\n0.245498 0.995420 0.650185 Co\n0.495271 0.243741 0.419360 P\n0.994329 0.746257 0.419749 P\n0.504709 0.756107 0.580544 P\n0.005642 0.253819 0.580243 P\n0.746909 0.997600 0.082630 C\n0.246943 0.497494 0.084221 C\n0.253063 0.002372 0.917378 C\n0.753161 0.502550 0.915743 C\n0.256120 0.005280 0.051985 O\n0.755492 0.504924 0.050228 O\n0.743838 0.994856 0.948017 O\n0.244576 0.495010 0.949726 O\n0.843629 0.100367 0.151614 O\n0.349914 0.593620 0.153813 O\n0.156390 0.899501 0.848484 O\n0.650713 0.405932 0.846095 O\n0.653247 0.897435 0.158041 O\n0.146482 0.403878 0.159417 O\n0.346724 0.102468 0.841908 O\n0.853141 0.596780 0.840636 O\n0.373926 0.120033 0.494693 O\n0.869697 0.623999 0.493025 O\n0.626146 0.879896 0.505516 O\n0.130217 0.375556 0.506330 O\n0.404472 0.655906 0.469991 O\n0.906391 0.154635 0.468598 O\n0.595654 0.344161 0.529728 O\n0.093063 0.845180 0.531956 O\n0.413084 0.343913 0.325392 O\n0.915140 0.847359 0.323930 O\n0.595566 0.163569 0.323661 O\n0.095620 0.664920 0.326301 O\n0.404310 0.836120 0.676315 O\n0.904882 0.335832 0.673695 O\n0.586757 0.655707 0.674474 O\n0.084893 0.152883 0.676216 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-K-O-P",
"density": 2.911851903673974,
"density_atomic": 0.06882754064969479,
"volume": 755.5115221196065,
"volume_molar": 8.749609100011776,
"formula_full": "K12 Co4 P4 C4 O28",
"formula_reduced": "K3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -355.450689,
"energy_per_atom": -6.835590173076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.662689,
"band_gap": 2.9167,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0051435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.185000Z",
"spacegroup": 2
},
{
"id": "mp-1517734",
"created_at": "2022-09-04T14:42:07.919639Z",
"structure_string": "Sm4 Eu8 Sb4 O24\n1.0\n8.443880 -0.000000 0.000000\n-0.000000 8.443880 -0.000000\n0.000000 -0.000000 8.443880\nSm Eu Sb O\n4 8 4 24\ndirect\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.500000 0.500000 0.500000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 -0.000000 0.500000 Eu\n-0.000000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.214928 0.292919 0.517575 O\n0.214928 0.707081 0.482425 O\n0.785072 0.292919 0.482425 O\n0.785072 0.707081 0.517575 O\n0.292919 0.517575 0.214928 O\n0.707081 0.482425 0.214928 O\n0.292919 0.482425 0.785072 O\n0.707081 0.517575 0.785072 O\n0.517575 0.214928 0.292919 O\n0.482425 0.214928 0.707081 O\n0.482425 0.785072 0.292919 O\n0.517575 0.785072 0.707081 O\n0.285072 0.207081 0.982425 O\n0.285072 0.792919 0.017575 O\n0.714928 0.207081 0.017575 O\n0.714928 0.792919 0.982425 O\n0.207081 0.982425 0.285072 O\n0.792919 0.017575 0.285072 O\n0.207081 0.017575 0.714928 O\n0.792919 0.982425 0.714928 O\n0.982425 0.285072 0.207081 O\n0.017575 0.285072 0.792919 O\n0.017575 0.714928 0.207081 O\n0.982425 0.714928 0.792919 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Sb-Sm",
"density": 7.41448340037224,
"density_atomic": 0.0664406439740522,
"volume": 602.041124339819,
"volume_molar": 9.063940985207632,
"formula_full": "Sm4 Eu8 Sb4 O24",
"formula_reduced": "SmEu2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -355.46079051,
"energy_per_atom": -8.88651976275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.97279051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9991181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.133000Z",
"spacegroup": 201
},
{
"id": "mp-1047077",
"created_at": "2022-09-04T14:40:00.070149Z",
"structure_string": "Ca2 Ti6 P8 O28\n1.0\n7.621356 0.000000 0.000000\n0.000000 7.607243 0.000000\n0.000000 3.359548 9.125984\nCa Ti P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.151508 0.822862 0.520935 Ti\n0.651508 0.177138 0.979065 Ti\n0.848492 0.177138 0.479065 Ti\n0.348492 0.822862 0.020935 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.940068 0.410893 0.699872 P\n0.440068 0.589107 0.800128 P\n0.059932 0.589107 0.300128 P\n0.559932 0.410893 0.199872 P\n0.205463 0.128884 0.682658 P\n0.705463 0.871116 0.817342 P\n0.794537 0.871116 0.317342 P\n0.294537 0.128884 0.182658 P\n0.381002 0.181071 0.602287 O\n0.881002 0.818929 0.897713 O\n0.618998 0.818929 0.397713 O\n0.118998 0.181071 0.102287 O\n0.397824 0.701826 0.636661 O\n0.897824 0.298174 0.863339 O\n0.602176 0.298174 0.363339 O\n0.102176 0.701826 0.136661 O\n0.803741 0.378407 0.595247 O\n0.303741 0.621593 0.904753 O\n0.196259 0.621593 0.404753 O\n0.696259 0.378407 0.095247 O\n0.125747 0.329512 0.667873 O\n0.625747 0.670488 0.832127 O\n0.874253 0.670488 0.332127 O\n0.374253 0.329512 0.167873 O\n0.514639 0.611853 0.183565 O\n0.014639 0.388147 0.316435 O\n0.485361 0.388147 0.816435 O\n0.985361 0.611853 0.683565 O\n0.787220 0.978517 0.151375 O\n0.287220 0.021483 0.348625 O\n0.212780 0.021483 0.848625 O\n0.712780 0.978517 0.651375 O\n0.421772 0.035878 0.106131 O\n0.921772 0.964122 0.393869 O\n0.578228 0.964122 0.893869 O\n0.078228 0.035878 0.606131 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.3365432574744935,
"density_atomic": 0.08315979993805954,
"volume": 529.1018019857288,
"volume_molar": 7.2416489271084235,
"formula_full": "Ca2 Ti6 P8 O28",
"formula_reduced": "CaTi3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -355.47336761,
"energy_per_atom": -8.078940172954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.23736761,
"band_gap": 0.1459000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9860761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.569000Z",
"spacegroup": 14
},
{
"id": "mp-1203970",
"created_at": "2022-09-04T14:48:01.749629Z",
"structure_string": "Ce4 H4 C12 O24\n1.0\n0.000000 -6.806711 0.000000\n-7.480622 0.000000 0.000000\n0.000000 0.000000 -10.906196\nCe H C O\n4 4 12 24\ndirect\n0.629936 0.295264 0.536176 Ce\n0.370064 0.704736 0.036176 Ce\n0.129936 0.204736 0.036176 Ce\n0.870064 0.795264 0.536176 Ce\n0.381498 0.728953 0.539982 H\n0.618502 0.271047 0.039982 H\n0.881498 0.771047 0.039982 H\n0.118502 0.228953 0.539982 H\n0.373152 0.875840 0.539164 C\n0.626848 0.124160 0.039164 C\n0.873152 0.624160 0.039164 C\n0.126848 0.375840 0.539164 C\n0.454347 0.409829 0.807815 C\n0.545653 0.590171 0.307815 C\n0.954347 0.090171 0.307815 C\n0.045653 0.909829 0.807815 C\n0.452345 0.412794 0.264505 C\n0.547655 0.587206 0.764505 C\n0.952345 0.087206 0.764505 C\n0.047655 0.912794 0.264505 C\n0.536999 0.961262 0.537193 O\n0.463001 0.038738 0.037193 O\n0.036999 0.538738 0.037193 O\n0.963001 0.461262 0.537193 O\n0.853615 0.081121 0.406693 O\n0.146385 0.918879 0.906693 O\n0.353615 0.418879 0.906693 O\n0.646385 0.581121 0.406693 O\n0.858497 0.080438 0.662785 O\n0.141503 0.919562 0.162785 O\n0.358497 0.419562 0.162785 O\n0.641503 0.580438 0.662785 O\n0.484675 0.271319 0.745146 O\n0.515325 0.728681 0.245146 O\n0.984675 0.228681 0.245146 O\n0.015325 0.771319 0.745146 O\n0.206147 0.948393 0.540272 O\n0.793853 0.051607 0.040272 O\n0.706147 0.551607 0.040272 O\n0.293853 0.448393 0.540272 O\n0.474138 0.276596 0.330470 O\n0.525862 0.723404 0.830470 O\n0.974138 0.223404 0.830470 O\n0.025862 0.776596 0.330470 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ce",
"H",
"C",
"O"
],
"chemical_system": "C-Ce-H-O",
"density": 3.2671257679100343,
"density_atomic": 0.07923268189716436,
"volume": 555.3263999962459,
"volume_molar": 7.600576701185128,
"formula_full": "Ce4 H4 C12 O24",
"formula_reduced": "CeH(CO2)3",
"formula_anonymous": "ABC3D6",
"energy": -355.47514513,
"energy_per_atom": -8.078980571136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.98714513,
"band_gap": 0.2096999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.947000Z",
"spacegroup": 62
},
{
"id": "mp-1043428",
"created_at": "2022-09-04T14:42:53.461288Z",
"structure_string": "Mg2 V6 P8 O28\n1.0\n7.735528 0.000000 0.000000\n0.000000 7.457117 0.000000\n0.000000 3.529208 8.876027\nMg V P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.128621 0.810253 0.523157 V\n0.628621 0.189747 0.976843 V\n0.871379 0.189747 0.476843 V\n0.371379 0.810253 0.023157 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.928424 0.407951 0.708240 P\n0.428424 0.592049 0.791760 P\n0.071576 0.592049 0.291760 P\n0.571576 0.407951 0.208240 P\n0.207933 0.136695 0.684536 P\n0.707933 0.863305 0.815464 P\n0.792067 0.863305 0.315464 P\n0.292067 0.136695 0.184536 P\n0.378204 0.201933 0.597789 O\n0.878204 0.798067 0.902211 O\n0.621796 0.798067 0.402211 O\n0.121796 0.201933 0.097789 O\n0.383247 0.718462 0.624551 O\n0.883247 0.281538 0.875449 O\n0.616753 0.281538 0.375449 O\n0.116753 0.718462 0.124551 O\n0.796314 0.385897 0.596431 O\n0.296314 0.614103 0.903569 O\n0.203686 0.614103 0.403569 O\n0.703686 0.385897 0.096431 O\n0.112951 0.332024 0.673686 O\n0.612951 0.667976 0.826314 O\n0.887049 0.667976 0.326314 O\n0.387049 0.332024 0.173686 O\n0.526778 0.608416 0.203442 O\n0.026778 0.391584 0.296558 O\n0.473222 0.391584 0.796558 O\n0.973222 0.608416 0.703442 O\n0.780696 0.980993 0.145952 O\n0.280696 0.019007 0.354048 O\n0.219304 0.019007 0.854048 O\n0.719304 0.980993 0.645952 O\n0.411705 0.037484 0.107421 O\n0.911705 0.962516 0.392579 O\n0.588295 0.962516 0.892579 O\n0.088295 0.037484 0.607421 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.4054320589967126,
"density_atomic": 0.08593560568533273,
"volume": 512.0112862311483,
"volume_molar": 7.007736446346875,
"formula_full": "Mg2 V6 P8 O28",
"formula_reduced": "MgV3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -355.48454171,
"energy_per_atom": -8.079194129772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.04854171,
"band_gap": 2.0561,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9993409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.592000Z",
"spacegroup": 14
},
{
"id": "mp-1222619",
"created_at": "2022-09-04T14:46:11.855648Z",
"structure_string": "Mn31 Si11 P1\n1.0\n3.422933 -5.928693 0.000000\n3.422933 5.928693 0.000000\n0.000000 0.000000 12.369213\nMn Si P\n31 11 1\ndirect\n0.333333 0.666667 0.909856 Mn\n0.333333 0.666667 0.085850 Mn\n0.664781 0.646258 0.693204 Mn\n0.981476 0.335219 0.693204 Mn\n0.353742 0.018524 0.693204 Mn\n0.009581 0.316497 0.308359 Mn\n0.306916 0.990419 0.308359 Mn\n0.683503 0.693084 0.308359 Mn\n0.672688 0.610126 0.898444 Mn\n0.937438 0.327312 0.898444 Mn\n0.389874 0.062562 0.898444 Mn\n0.990389 0.270253 0.102258 Mn\n0.279865 0.009611 0.102258 Mn\n0.729747 0.720135 0.102258 Mn\n0.039241 0.706071 0.804263 Mn\n0.666830 0.960759 0.804263 Mn\n0.293929 0.333170 0.804263 Mn\n0.626158 0.998134 0.195196 Mn\n0.371976 0.373842 0.195196 Mn\n0.001866 0.628024 0.195196 Mn\n0.333333 0.666667 0.498540 Mn\n0.000000 0.000000 0.924303 Mn\n0.666667 0.333333 0.073109 Mn\n0.000000 0.000000 0.427698 Mn\n0.666667 0.333333 0.571873 Mn\n0.017746 0.704640 0.601786 Mn\n0.686894 0.982254 0.601786 Mn\n0.295360 0.313106 0.601786 Mn\n0.649354 0.019014 0.397815 Mn\n0.369660 0.350646 0.397815 Mn\n0.980986 0.630340 0.397815 Mn\n0.684462 0.665189 0.499975 Si\n0.980727 0.315538 0.499975 Si\n0.334811 0.019273 0.499975 Si\n0.000000 0.000000 0.231804 Si\n0.666667 0.333333 0.767697 Si\n0.014736 0.670544 0.999225 Si\n0.655808 0.985264 0.999225 Si\n0.329456 0.344192 0.999225 Si\n0.333333 0.666667 0.707871 Si\n0.333333 0.666667 0.291028 Si\n0.666667 0.333333 0.277481 Si\n0.000000 0.000000 0.731280 P\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Mn",
"Si",
"P"
],
"chemical_system": "Mn-P-Si",
"density": 6.757509908604316,
"density_atomic": 0.08565230031173048,
"volume": 502.0297159971424,
"volume_molar": 7.03091538473864,
"formula_full": "Mn31 Si11 P1",
"formula_reduced": "Mn31Si11P",
"formula_anonymous": "AB11C31",
"energy": -355.5009497,
"energy_per_atom": -8.267463946511628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.5009497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1065701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.201000Z",
"spacegroup": 143
},
{
"id": "mp-780113",
"created_at": "2022-09-04T14:40:33.573383Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n6.452199 0.000000 0.000000\n-1.830737 8.536337 0.000000\n-3.049343 -0.924231 9.417746\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.275267 0.520242 0.874511 Li\n0.724733 0.479758 0.125489 Li\n0.314178 0.006603 0.384104 Li\n0.685822 0.993397 0.615896 Li\n0.207293 0.922891 0.809159 Mn\n0.358548 0.468510 0.284721 Mn\n0.792707 0.077109 0.190841 Mn\n0.641452 0.531490 0.715279 Mn\n0.195206 0.747002 0.134478 P\n0.804794 0.252998 0.865522 P\n0.240411 0.211510 0.061774 P\n0.253663 0.723490 0.565371 P\n0.759589 0.788490 0.938226 P\n0.746337 0.276510 0.434629 P\n0.182991 0.243118 0.627420 P\n0.817009 0.756882 0.372580 P\n0.566229 0.206196 0.988321 H\n0.591228 0.719947 0.503536 H\n0.433771 0.793804 0.011679 H\n0.408772 0.280053 0.496464 H\n0.275422 0.726855 0.997991 O\n0.635010 0.616101 0.929494 O\n0.894323 0.416559 0.826765 O\n0.634180 0.136511 0.753172 O\n0.105677 0.583441 0.173235 O\n0.643441 0.631876 0.262305 O\n0.364990 0.383899 0.070506 O\n0.724578 0.273145 0.002009 O\n0.013728 0.174497 0.928816 O\n0.827334 0.814541 0.803467 O\n0.365594 0.096096 0.016602 O\n0.016177 0.668368 0.439477 O\n0.787559 0.296518 0.290943 O\n0.392998 0.607866 0.533637 O\n0.634406 0.903904 0.983398 O\n0.172666 0.185459 0.196533 O\n0.986272 0.825503 0.071184 O\n0.607002 0.392134 0.466363 O\n0.212441 0.703482 0.709057 O\n0.983823 0.331632 0.560523 O\n0.264596 0.205521 0.498641 O\n0.644295 0.107811 0.446709 O\n0.365820 0.863489 0.246828 O\n0.909603 0.909086 0.320406 O\n0.356559 0.368124 0.737695 O\n0.090397 0.090914 0.679594 O\n0.355705 0.892189 0.553291 O\n0.735404 0.794479 0.501359 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.0326346427345894,
"density_atomic": 0.09253690260655595,
"volume": 518.7119802797392,
"volume_molar": 6.507826164881113,
"formula_full": "Li4 Mn4 P8 H4 O28",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.50721128000004,
"energy_per_atom": -7.406400235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.59921128,
"band_gap": 4.0102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0052427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.195000Z",
"spacegroup": 2
},
{
"id": "mp-40478",
"created_at": "2022-09-04T14:43:12.720591Z",
"structure_string": "Na2 Dy6 Ti4 Sb4 O28\n1.0\n7.290540 0.000000 0.000000\n0.000000 7.307366 0.000000\n0.000000 7.235866 10.315462\nNa Dy Ti Sb O\n2 6 4 4 28\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.226692 0.000000 0.750000 Dy\n0.245823 0.500000 0.750000 Dy\n0.773308 0.000000 0.250000 Dy\n0.500000 0.500000 0.500000 Dy\n0.754177 0.500000 0.250000 Dy\n0.500000 0.500000 0.000000 Dy\n0.263011 0.000000 0.250000 Ti\n0.500000 0.000000 0.000000 Ti\n0.736989 0.000000 0.750000 Ti\n0.500000 0.000000 0.500000 Ti\n0.254612 0.500000 0.250000 Sb\n0.000000 0.000000 0.500000 Sb\n0.745388 0.500000 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.263558 0.634804 0.867262 O\n0.048445 0.056803 0.133204 O\n0.269769 0.676355 0.324140 O\n0.736442 0.634804 0.367262 O\n0.042702 0.668929 0.129383 O\n0.553525 0.075912 0.621222 O\n0.042702 0.331071 0.370617 O\n0.951555 0.056803 0.633204 O\n0.749377 0.078000 0.421117 O\n0.730231 0.676355 0.824140 O\n0.250623 0.922000 0.578883 O\n0.543161 0.674439 0.622655 O\n0.048445 0.943197 0.366796 O\n0.957298 0.668929 0.629383 O\n0.957298 0.331071 0.870617 O\n0.446475 0.075912 0.121222 O\n0.543161 0.325561 0.877345 O\n0.250623 0.078000 0.921117 O\n0.730231 0.323645 0.675860 O\n0.263558 0.365196 0.632738 O\n0.749377 0.922000 0.078883 O\n0.951555 0.943197 0.866796 O\n0.553525 0.924088 0.878778 O\n0.456839 0.674439 0.122655 O\n0.456839 0.325561 0.377345 O\n0.736442 0.365196 0.132738 O\n0.269769 0.323645 0.175860 O\n0.446475 0.924088 0.378778 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Ti",
"Sb",
"O"
],
"chemical_system": "Dy-Na-O-Sb-Ti",
"density": 6.488840686326964,
"density_atomic": 0.08006513415718346,
"volume": 549.5525669590389,
"volume_molar": 7.521552075560584,
"formula_full": "Na2 Dy6 Ti4 Sb4 O28",
"formula_reduced": "NaDy3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -355.51264817,
"energy_per_atom": -8.079832912954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.27664817,
"band_gap": 2.3333,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.284000Z",
"spacegroup": 13
},
{
"id": "mp-569794",
"created_at": "2022-09-04T14:40:08.941607Z",
"structure_string": "Ta30\n1.0\n10.249574 0.000000 0.000000\n0.000000 10.249574 0.000000\n0.000000 0.000000 5.344220\nTa\n30\ndirect\n0.965334 0.370954 0.000000 Ta\n0.261126 0.932835 0.500000 Ta\n0.318645 0.681355 0.750025 Ta\n0.129046 0.465334 0.500000 Ta\n0.870954 0.534666 0.500000 Ta\n0.895267 0.104733 0.000000 Ta\n0.818645 0.818645 0.749975 Ta\n0.181355 0.181355 0.250025 Ta\n0.738874 0.067165 0.500000 Ta\n0.932835 0.261126 0.500000 Ta\n0.395267 0.395267 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.534666 0.870954 0.500000 Ta\n0.567165 0.761126 0.000000 Ta\n0.034666 0.629046 0.000000 Ta\n0.604733 0.604733 0.500000 Ta\n0.318645 0.681355 0.249975 Ta\n0.681355 0.318645 0.249975 Ta\n0.000000 0.000000 0.500000 Ta\n0.818645 0.818645 0.250025 Ta\n0.681355 0.318645 0.750025 Ta\n0.432835 0.238874 0.000000 Ta\n0.181355 0.181355 0.749975 Ta\n0.761126 0.567165 0.000000 Ta\n0.370954 0.965334 0.000000 Ta\n0.067165 0.738874 0.500000 Ta\n0.629046 0.034666 0.000000 Ta\n0.465334 0.129046 0.500000 Ta\n0.238874 0.432835 0.000000 Ta\n0.104733 0.895267 0.000000 Ta\n",
"nsites": 30,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 16.05565001820195,
"density_atomic": 0.05343493631222564,
"volume": 561.4304436465877,
"volume_molar": 11.270043861963329,
"formula_full": "Ta30",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -355.52228672,
"energy_per_atom": -11.850742890666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.52228672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.787000Z",
"spacegroup": 136
}
]
}