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_above_hull&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=9",
"results": [
{
"id": "mp-697807",
"created_at": "2022-09-04T14:40:22.292833Z",
"structure_string": "Li2 Mn8 P14 O48\n1.0\n10.312902 0.000000 0.000000\n-2.823813 10.089722 0.000000\n-3.918175 -4.897852 8.757087\nLi Mn P O\n2 8 14 48\ndirect\n0.559229 0.238712 0.660800 Li\n0.440771 0.761288 0.339200 Li\n0.496889 0.102874 0.257836 Mn\n0.013032 0.176304 0.585954 Mn\n0.986968 0.823696 0.414046 Mn\n0.503111 0.897126 0.742164 Mn\n0.010769 0.381792 0.073999 Mn\n0.509043 0.664032 0.891408 Mn\n0.490957 0.335968 0.108592 Mn\n0.989231 0.618208 0.926001 Mn\n0.805454 0.063186 0.733411 P\n0.194887 0.618843 0.434556 P\n0.194546 0.936814 0.266589 P\n0.263184 0.022737 0.756914 P\n0.251067 0.389599 0.523925 P\n0.748933 0.610401 0.476075 P\n0.805113 0.381157 0.565444 P\n0.227188 0.207127 0.226400 P\n0.732860 0.187031 0.113169 P\n0.747678 0.547103 0.046217 P\n0.252322 0.452897 0.953783 P\n0.772812 0.792873 0.773600 P\n0.267140 0.812969 0.886831 P\n0.736816 0.977263 0.243086 P\n0.664301 0.832630 0.096737 O\n0.883191 0.758512 0.873701 O\n0.361330 0.594009 0.967377 O\n0.829143 0.442560 0.727936 O\n0.335699 0.167370 0.903263 O\n0.634051 0.792664 0.795933 O\n0.372357 0.016326 0.355169 O\n0.868114 0.214333 0.871852 O\n0.125958 0.677733 0.844603 O\n0.091069 0.685274 0.462911 O\n0.620735 0.997725 0.297906 O\n0.642618 0.065329 0.947810 O\n0.379265 0.002275 0.702094 O\n0.396415 0.494286 0.675993 O\n0.831915 0.685567 0.205093 O\n0.863914 0.072026 0.625334 O\n0.603585 0.505714 0.324007 O\n0.874042 0.322267 0.155397 O\n0.627567 0.275626 0.465350 O\n0.131886 0.785667 0.128148 O\n0.878880 0.992969 0.373736 O\n0.638670 0.405991 0.032623 O\n0.376519 0.768460 0.830023 O\n0.865337 0.953665 0.793191 O\n0.157982 0.475608 0.467994 O\n0.805831 0.116521 0.216618 O\n0.309748 0.330720 0.405364 O\n0.130010 0.486676 0.997532 O\n0.857346 0.751798 0.492852 O\n0.121120 0.007031 0.626264 O\n0.357382 0.934671 0.052190 O\n0.194169 0.883479 0.783382 O\n0.116809 0.241488 0.126299 O\n0.623481 0.231540 0.169977 O\n0.349902 0.424136 0.081728 O\n0.365949 0.207336 0.204067 O\n0.170857 0.557440 0.272064 O\n0.690252 0.669280 0.594636 O\n0.142654 0.248202 0.507148 O\n0.869990 0.513324 0.002468 O\n0.134663 0.046335 0.206809 O\n0.136086 0.927974 0.374666 O\n0.650098 0.575864 0.918272 O\n0.168085 0.314433 0.794907 O\n0.372433 0.724374 0.534650 O\n0.908931 0.314726 0.537089 O\n0.842018 0.524392 0.532006 O\n0.627643 0.983673 0.644831 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0159544334422246,
"density_atomic": 0.07901558155757535,
"volume": 911.2126821155725,
"volume_molar": 7.621459769440434,
"formula_full": "Li2 Mn8 P14 O48",
"formula_reduced": "LiMn4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -568.5752577400001,
"energy_per_atom": -7.896878579722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.25525774,
"band_gap": 0.9027,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0026616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.872000Z",
"spacegroup": 2
},
{
"id": "mp-1202303",
"created_at": "2022-09-04T14:40:22.305966Z",
"structure_string": "Sr4 C12 O24\n1.0\n9.407320 0.000000 0.000000\n0.000000 7.440108 0.000000\n0.000000 1.632403 8.036324\nSr C O\n4 12 24\ndirect\n0.327317 0.543535 0.828838 Sr\n0.827317 0.956465 0.171162 Sr\n0.672683 0.456465 0.171162 Sr\n0.172683 0.043535 0.828838 Sr\n0.600325 0.676738 0.518389 C\n0.100325 0.823262 0.481611 C\n0.399675 0.323262 0.481611 C\n0.899675 0.176738 0.518389 C\n0.698467 0.580768 0.728804 C\n0.198467 0.919232 0.271196 C\n0.301533 0.419232 0.271196 C\n0.801533 0.080768 0.728804 C\n0.503576 0.900175 0.983562 C\n0.003576 0.599825 0.016438 C\n0.496424 0.099825 0.016438 C\n0.996424 0.400175 0.983562 C\n0.609931 0.518608 0.836384 O\n0.109931 0.981392 0.163616 O\n0.390069 0.481392 0.163616 O\n0.890069 0.018608 0.836384 O\n0.403454 0.851574 0.897484 O\n0.903454 0.648426 0.102516 O\n0.596546 0.148426 0.102516 O\n0.096546 0.351574 0.897484 O\n0.475760 0.689625 0.554806 O\n0.975760 0.810375 0.445194 O\n0.524240 0.310375 0.445194 O\n0.024240 0.189625 0.554806 O\n0.680566 0.699357 0.397719 O\n0.180566 0.800643 0.602281 O\n0.319434 0.300643 0.602281 O\n0.819434 0.199357 0.397719 O\n0.608161 0.802953 0.045413 O\n0.108161 0.697047 0.954587 O\n0.391839 0.197047 0.954587 O\n0.891839 0.302953 0.045413 O\n0.824820 0.604375 0.706582 O\n0.324820 0.895625 0.293418 O\n0.175180 0.395625 0.293418 O\n0.675180 0.104375 0.706582 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 2.593789546781377,
"density_atomic": 0.07111437482128061,
"volume": 562.4741847274204,
"volume_molar": 8.468246785736918,
"formula_full": "Sr4 C12 O24",
"formula_reduced": "Sr(CO2)3",
"formula_anonymous": "AB3C6",
"energy": -313.39438158,
"energy_per_atom": -7.8348595395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.90638158,
"band_gap": 0.4629,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.0118336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.766000Z",
"spacegroup": 14
},
{
"id": "mp-558843",
"created_at": "2022-09-04T14:40:22.550082Z",
"structure_string": "K1 I1 O3\n1.0\n4.200263 0.000000 0.000000\n0.000000 4.200263 0.000000\n0.000000 0.000000 4.200263\nK I O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 I\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 4.795516453266358,
"density_atomic": 0.06747463599918736,
"volume": 74.10191883154758,
"volume_molar": 8.925043715793484,
"formula_full": "K1 I1 O3",
"formula_reduced": "KIO3",
"formula_anonymous": "ABC3",
"energy": -23.3411645,
"energy_per_atom": -4.6682329000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.2801645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.199000Z",
"spacegroup": 221
},
{
"id": "mp-1194442",
"created_at": "2022-09-04T14:40:22.314528Z",
"structure_string": "Ba1 Ru2 Xe5 F22\n1.0\n0.000000 6.972105 7.083175\n6.115764 0.000000 7.083175\n6.115764 6.972105 0.000000\nBa Ru Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.000000 0.500000 Xe\n0.648146 0.351854 0.648146 F\n0.351854 0.648146 0.351854 F\n0.058642 0.699581 0.300419 F\n0.941358 0.300419 0.699581 F\n0.699581 0.058642 0.941358 F\n0.300419 0.941358 0.058642 F\n0.299300 0.700700 0.924231 F\n0.075769 0.924231 0.700700 F\n0.700700 0.299300 0.075769 F\n0.924231 0.075769 0.299300 F\n0.295320 0.050305 0.704680 F\n0.949695 0.704680 0.050305 F\n0.050305 0.295320 0.949695 F\n0.704680 0.949695 0.295320 F\n0.584942 0.763245 0.607611 F\n0.044203 0.607611 0.763245 F\n0.763245 0.584942 0.044203 F\n0.607611 0.044203 0.584942 F\n0.415058 0.236755 0.392389 F\n0.955797 0.392389 0.236755 F\n0.236755 0.415058 0.955797 F\n0.392389 0.955797 0.415058 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ru",
"Xe",
"F"
],
"chemical_system": "Ba-F-Ru-Xe",
"density": 3.8868181858393376,
"density_atomic": 0.04966479533642218,
"volume": 604.0496048918417,
"volume_molar": 12.125572488936852,
"formula_full": "Ba1 Ru2 Xe5 F22",
"formula_reduced": "BaRu2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -113.03936729,
"energy_per_atom": -3.7679789096666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.87536729,
"band_gap": 1.2392999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9851717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.850000Z",
"spacegroup": 69
},
{
"id": "mp-1366463",
"created_at": "2022-09-04T14:40:22.319499Z",
"structure_string": "Ca3 Fe2 Re2 O12\n1.0\n5.379292 0.000000 0.000000\n0.043435 5.536449 0.000000\n0.001853 0.002448 7.724283\nCa Fe Re O\n3 2 2 12\ndirect\n0.015500 0.942632 0.752889 Ca\n0.490027 0.448990 0.749363 Ca\n0.510865 0.553204 0.252481 Ca\n0.000065 0.489523 0.004033 Fe\n0.503302 0.000677 0.496098 Fe\n0.504166 0.002677 0.008816 Re\n0.997513 0.492487 0.492221 Re\n0.081839 0.475647 0.257559 O\n0.424775 0.983972 0.241786 O\n0.919115 0.522268 0.744506 O\n0.589087 0.021721 0.756185 O\n0.781225 0.795862 0.036554 O\n0.703719 0.305349 0.464652 O\n0.219213 0.202334 0.949146 O\n0.288502 0.697327 0.539535 O\n0.302050 0.715694 0.956319 O\n0.199291 0.218239 0.552494 O\n0.797373 0.774309 0.459766 O\n0.686524 0.295919 0.038000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Re",
"O"
],
"chemical_system": "Ca-Fe-O-Re",
"density": 5.748148917063307,
"density_atomic": 0.08259219360838847,
"volume": 230.04595434392562,
"volume_molar": 7.291416412250808,
"formula_full": "Ca3 Fe2 Re2 O12",
"formula_reduced": "Ca3Fe2(ReO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -153.41451099,
"energy_per_atom": -8.074447946842104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.65851099,
"band_gap": 1.3365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9978684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.146000Z",
"spacegroup": 1
},
{
"id": "mp-1173409",
"created_at": "2022-09-04T14:40:22.322868Z",
"structure_string": "P2 H22 S2 N4 O16\n1.0\n9.378969 0.000000 0.000000\n0.000000 6.837424 0.000000\n0.000000 4.252352 7.814636\nP H S N O\n2 22 2 4 16\ndirect\n0.637834 0.076369 0.708797 P\n0.362166 0.076369 0.208797 P\n0.223484 0.273751 0.968387 H\n0.232695 0.908298 0.019282 H\n0.891087 0.502276 0.119217 H\n0.688021 0.420539 0.998287 H\n0.607106 0.326755 0.812844 H\n0.962337 0.410933 0.891090 H\n0.414940 0.943585 0.729676 H\n0.906298 0.036453 0.799989 H\n0.221149 0.691127 0.533614 H\n0.409632 0.587131 0.345578 H\n0.619112 0.212512 0.416645 H\n0.776516 0.273751 0.468387 H\n0.767305 0.908298 0.519282 H\n0.108913 0.502276 0.619217 H\n0.311979 0.420539 0.498287 H\n0.585060 0.943585 0.229676 H\n0.093702 0.036453 0.299989 H\n0.392894 0.326755 0.312844 H\n0.037663 0.410933 0.391090 H\n0.778851 0.691127 0.033614 H\n0.590368 0.587131 0.845578 H\n0.380888 0.212512 0.916645 H\n0.110914 0.905030 0.761310 S\n0.889086 0.905030 0.261310 S\n0.877542 0.687177 0.475111 N\n0.303206 0.157388 0.009049 N\n0.122458 0.687177 0.975111 N\n0.696794 0.157388 0.509049 N\n0.565712 0.265351 0.729694 O\n0.615693 0.429765 0.913029 O\n0.015702 0.081064 0.788313 O\n0.253628 0.014629 0.721204 O\n0.759942 0.964993 0.830511 O\n0.519012 0.900122 0.731847 O\n0.211081 0.532650 0.618225 O\n0.802396 0.745104 0.576300 O\n0.434288 0.265351 0.229694 O\n0.384307 0.429765 0.413029 O\n0.984298 0.081064 0.288313 O\n0.746372 0.014629 0.221204 O\n0.240058 0.964993 0.330511 O\n0.480988 0.900122 0.231847 O\n0.788919 0.532650 0.118225 O\n0.197604 0.745104 0.076300 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-P-S",
"density": 1.525122884811497,
"density_atomic": 0.09179128835230577,
"volume": 501.13688156817875,
"volume_molar": 6.560688784415266,
"formula_full": "P2 H22 S2 N4 O16",
"formula_reduced": "PH11S(NO4)2",
"formula_anonymous": "ABC2D8E11",
"energy": -252.75108494,
"energy_per_atom": -5.494588803043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.31508494,
"band_gap": 1.3791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9982599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.857000Z",
"spacegroup": 7
},
{
"id": "mp-29299",
"created_at": "2022-09-04T14:40:22.335392Z",
"structure_string": "Te2 Se2 O8\n1.0\n6.434019 4.078978 0.000000\n-6.434019 4.078978 0.000000\n0.000000 2.434952 3.756043\nTe Se O\n2 2 8\ndirect\n0.111091 0.892299 0.258808 Te\n0.892299 0.111091 0.758808 Te\n0.373108 0.622090 0.508828 Se\n0.622090 0.373108 0.008828 Se\n0.054470 0.958872 0.645110 O\n0.421516 0.199566 0.926528 O\n0.249711 0.759894 0.576977 O\n0.199566 0.421516 0.426528 O\n0.788247 0.580623 0.565977 O\n0.759894 0.249711 0.076977 O\n0.580623 0.788247 0.065977 O\n0.958872 0.054470 0.145110 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"Se",
"O"
],
"chemical_system": "O-Se-Te",
"density": 4.557687851584144,
"density_atomic": 0.06086771421360956,
"volume": 197.1488523108839,
"volume_molar": 9.893817827404952,
"formula_full": "Te2 Se2 O8",
"formula_reduced": "TeSeO4",
"formula_anonymous": "ABC4",
"energy": -69.02195851,
"energy_per_atom": -5.751829875833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.52595851,
"band_gap": 2.9515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.081000Z",
"spacegroup": 9
},
{
"id": "mp-3848",
"created_at": "2022-09-04T14:40:22.343178Z",
"structure_string": "Ba3 Ge12 O27\n1.0\n5.896640 -10.213279 0.000000\n5.896640 10.213279 0.000000\n0.000000 0.000000 4.825759\nBa Ge O\n3 12 27\ndirect\n0.331731 0.331731 0.000000 Ba\n0.000000 0.668269 0.000000 Ba\n0.668269 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.097212 Ge\n0.333333 0.666667 0.902788 Ge\n0.820822 0.820822 0.500000 Ge\n0.000000 0.179178 0.500000 Ge\n0.179178 0.000000 0.500000 Ge\n0.487509 0.150061 0.588565 Ge\n0.849939 0.337447 0.588565 Ge\n0.662553 0.512491 0.588565 Ge\n0.337447 0.849939 0.411435 Ge\n0.512491 0.662553 0.411435 Ge\n0.150061 0.487509 0.411435 Ge\n0.517388 0.517388 0.500000 O\n0.000000 0.482612 0.500000 O\n0.482612 0.000000 0.500000 O\n0.593874 0.181549 0.871282 O\n0.818451 0.412325 0.871282 O\n0.587675 0.406126 0.871282 O\n0.412325 0.818451 0.128718 O\n0.406126 0.587675 0.128718 O\n0.181549 0.593874 0.128718 O\n0.513200 0.262960 0.321637 O\n0.737040 0.250240 0.321637 O\n0.749760 0.486800 0.321637 O\n0.250240 0.737040 0.678363 O\n0.486800 0.749760 0.678363 O\n0.262960 0.513200 0.678363 O\n0.088519 0.152509 0.764851 O\n0.847491 0.936010 0.764851 O\n0.063990 0.911481 0.764851 O\n0.936010 0.847491 0.235149 O\n0.911481 0.063990 0.235149 O\n0.152509 0.088519 0.235149 O\n0.112861 0.325219 0.310680 O\n0.674781 0.787642 0.310680 O\n0.212358 0.887139 0.310680 O\n0.787642 0.674781 0.689320 O\n0.887139 0.212358 0.689320 O\n0.325219 0.112861 0.689320 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 4.901297235377849,
"density_atomic": 0.07225765370933816,
"volume": 581.2533045834584,
"volume_molar": 8.33426004146843,
"formula_full": "Ba3 Ge12 O27",
"formula_reduced": "BaGe4O9",
"formula_anonymous": "AB4C9",
"energy": -293.70921883,
"energy_per_atom": -6.993076638809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.16021883,
"band_gap": 3.0551,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.388000Z",
"spacegroup": 150
},
{
"id": "mp-756143",
"created_at": "2022-09-04T14:40:22.356059Z",
"structure_string": "Li5 Mn6 O12\n1.0\n6.142297 0.000000 0.000000\n-2.495070 6.058405 0.000000\n-1.504100 -1.582044 6.183171\nLi Mn O\n5 6 12\ndirect\n0.997042 0.330070 0.831464 Li\n0.002958 0.669930 0.168536 Li\n0.501254 0.325521 0.826097 Li\n0.498746 0.674479 0.173903 Li\n0.000000 0.000000 0.500000 Li\n0.747326 0.833048 0.833569 Mn\n0.251122 0.838171 0.827537 Mn\n0.747574 0.492802 0.503151 Mn\n0.252426 0.507198 0.496849 Mn\n0.748878 0.161829 0.172463 Mn\n0.252674 0.166952 0.166431 Mn\n0.849356 0.581895 0.817231 O\n0.354702 0.589429 0.811564 O\n0.102574 0.726441 0.511908 O\n0.897426 0.273559 0.488092 O\n0.624042 0.726527 0.515526 O\n0.375958 0.273473 0.484474 O\n0.150644 0.418105 0.182769 O\n0.645298 0.410571 0.188436 O\n0.858565 0.917578 0.153925 O\n0.352038 0.918601 0.139601 O\n0.141435 0.082422 0.846075 O\n0.647962 0.081399 0.860399 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.014931477112172,
"density_atomic": 0.09996028006047515,
"volume": 230.09139216181856,
"volume_molar": 6.024533701142748,
"formula_full": "Li5 Mn6 O12",
"formula_reduced": "Li5Mn6O12",
"formula_anonymous": "A5B6C12",
"energy": -172.07140159000002,
"energy_per_atom": -7.48136528652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.81940159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.383000Z",
"spacegroup": 2
},
{
"id": "mp-773709",
"created_at": "2022-09-04T14:40:22.370934Z",
"structure_string": "Li3 Fe1 Ni2 O6\n1.0\n1.457262 6.524755 0.000000\n-1.457262 6.524755 0.000000\n0.000000 1.403927 5.694138\nLi Fe Ni O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.168276 0.168276 0.171676 Li\n0.831724 0.831724 0.828324 Li\n0.500000 0.500000 0.000000 Fe\n0.833915 0.833915 0.334442 Ni\n0.166085 0.166085 0.665558 Ni\n0.661884 0.661884 0.899677 O\n0.338116 0.338116 0.100323 O\n0.000655 0.000655 0.763062 O\n0.329197 0.329197 0.565262 O\n0.999345 0.999345 0.236938 O\n0.670803 0.670803 0.434738 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.447991319164556,
"density_atomic": 0.11082083369773556,
"volume": 108.28288869158003,
"volume_molar": 5.434123313334227,
"formula_full": "Li3 Fe1 Ni2 O6",
"formula_reduced": "Li3Fe(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -75.04842346000001,
"energy_per_atom": -6.254035288333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58842346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9993313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.350000Z",
"spacegroup": 12
},
{
"id": "mp-1520571",
"created_at": "2022-09-04T14:40:22.323955Z",
"structure_string": "Ba8 Ca4 W4 O24\n1.0\n8.530028 -0.000000 0.000000\n0.000000 8.530028 -0.000000\n-0.000000 -0.000000 8.530028\nBa Ca W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Ca\n0.250000 0.750000 0.250000 Ca\n0.250000 0.250000 0.750000 Ca\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.234314 0.266495 0.478955 O\n0.234314 0.733505 0.521045 O\n0.765686 0.266495 0.521045 O\n0.765686 0.733505 0.478955 O\n0.266495 0.478955 0.234314 O\n0.733505 0.521045 0.234314 O\n0.266495 0.521045 0.765686 O\n0.733505 0.478955 0.765686 O\n0.478955 0.234314 0.266495 O\n0.521045 0.234314 0.733505 O\n0.521045 0.765686 0.266495 O\n0.478955 0.765686 0.733505 O\n0.265686 0.233505 0.021045 O\n0.265686 0.766495 0.978955 O\n0.734314 0.233505 0.978955 O\n0.734314 0.766495 0.021045 O\n0.233505 0.021045 0.265686 O\n0.766495 0.978955 0.265686 O\n0.233505 0.978955 0.734314 O\n0.766495 0.021045 0.734314 O\n0.021045 0.265686 0.233505 O\n0.978955 0.265686 0.766495 O\n0.978955 0.734314 0.233505 O\n0.021045 0.734314 0.766495 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-W",
"density": 6.3629651151142435,
"density_atomic": 0.06444787780082105,
"volume": 620.6565889356625,
"volume_molar": 9.344203355480046,
"formula_full": "Ba8 Ca4 W4 O24",
"formula_reduced": "Ba2CaWO6",
"formula_anonymous": "ABC2D6",
"energy": -315.06753794,
"energy_per_atom": -7.8766884485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.82753794,
"band_gap": 3.191,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.848000Z",
"spacegroup": 201
},
{
"id": "mp-559172",
"created_at": "2022-09-04T14:40:21.960617Z",
"structure_string": "K4 Cr8 Ag4 O28\n1.0\n5.929348 0.000000 0.000000\n0.000000 7.807494 0.000000\n0.000000 0.000000 15.486587\nK Cr Ag O\n4 8 4 28\ndirect\n0.750000 0.643190 0.788670 K\n0.750000 0.856810 0.288670 K\n0.250000 0.356810 0.211330 K\n0.250000 0.143190 0.711330 K\n0.250000 0.803561 0.942774 Cr\n0.750000 0.176439 0.855229 Cr\n0.750000 0.323561 0.355229 Cr\n0.250000 0.696439 0.442774 Cr\n0.250000 0.823561 0.144771 Cr\n0.750000 0.303561 0.557226 Cr\n0.250000 0.676439 0.644771 Cr\n0.750000 0.196439 0.057226 Cr\n0.250000 0.157356 0.451248 Ag\n0.750000 0.657356 0.048752 Ag\n0.250000 0.342644 0.951248 Ag\n0.750000 0.842644 0.548752 Ag\n0.022162 0.701347 0.150698 O\n0.750000 0.434170 0.638455 O\n0.520853 0.318962 0.056745 O\n0.477838 0.701347 0.150698 O\n0.250000 0.967082 0.220504 O\n0.977838 0.201347 0.349302 O\n0.979147 0.181038 0.556745 O\n0.479147 0.681038 0.943255 O\n0.250000 0.577667 0.540889 O\n0.250000 0.934170 0.861545 O\n0.522162 0.201347 0.349302 O\n0.477838 0.798653 0.650698 O\n0.750000 0.032918 0.779496 O\n0.977838 0.298653 0.849302 O\n0.522162 0.298653 0.849302 O\n0.479147 0.818962 0.443255 O\n0.250000 0.532918 0.720504 O\n0.750000 0.422333 0.459111 O\n0.750000 0.077667 0.959111 O\n0.020853 0.818962 0.443255 O\n0.750000 0.065830 0.138455 O\n0.750000 0.467082 0.279496 O\n0.250000 0.922333 0.040889 O\n0.022162 0.798653 0.650698 O\n0.979147 0.318962 0.056745 O\n0.020853 0.681038 0.943255 O\n0.520853 0.181038 0.556745 O\n0.250000 0.565830 0.361545 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-K-O",
"density": 3.362690972312319,
"density_atomic": 0.06137314239693582,
"volume": 716.9259757863855,
"volume_molar": 9.812338956104467,
"formula_full": "K4 Cr8 Ag4 O28",
"formula_reduced": "KCr2AgO7",
"formula_anonymous": "ABC2D7",
"energy": -302.75807463,
"energy_per_atom": -6.8808653325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.53007463,
"band_gap": 1.429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.954000Z",
"spacegroup": 62
}
]
}