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=created_at&page=1717",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=1715",
"results": [
{
"id": "mp-1219110",
"created_at": "2022-09-04T14:40:15.936052Z",
"structure_string": "Sm2 Al2 Zn2\n1.0\n2.281034 5.267251 0.000000\n-2.281034 5.267251 0.000000\n0.000000 5.045602 5.382757\nSm Al Zn\n2 2 2\ndirect\n0.534803 0.534803 0.212077 Sm\n0.465197 0.465197 0.787923 Sm\n0.163426 0.163426 0.388560 Al\n0.836574 0.836574 0.611440 Al\n0.836775 0.836775 0.215428 Zn\n0.163225 0.163225 0.784572 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Zn"
],
"chemical_system": "Al-Sm-Zn",
"density": 6.232879808325738,
"density_atomic": 0.04638747222808939,
"volume": 129.34526741396292,
"volume_molar": 12.982256783445433,
"formula_full": "Sm2 Al2 Zn2",
"formula_reduced": "SmAlZn",
"formula_anonymous": "ABC",
"energy": -22.13830605,
"energy_per_atom": -3.6897176750000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.13830605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.281000Z",
"spacegroup": 12
},
{
"id": "mp-754288",
"created_at": "2022-09-04T14:40:15.939847Z",
"structure_string": "Mg1 Fe11 O18\n1.0\n5.496977 0.000000 0.000000\n-0.698101 7.501601 0.000000\n-2.380916 -3.743204 7.700750\nMg Fe O\n1 11 18\ndirect\n0.714444 0.143106 0.000314 Mg\n0.705201 0.647715 0.001562 Fe\n0.294863 0.855638 0.999744 Fe\n0.626644 0.185545 0.668609 Fe\n0.037345 0.480370 0.667385 Fe\n0.300520 0.348977 0.001062 Fe\n0.958128 0.020011 0.331038 Fe\n0.038491 0.978190 0.667154 Fe\n0.377558 0.315080 0.332753 Fe\n0.625667 0.690359 0.667382 Fe\n0.372731 0.813285 0.333071 Fe\n0.961993 0.516936 0.331116 Fe\n0.395350 0.651375 0.797335 O\n0.594581 0.353773 0.897370 O\n0.933854 0.686485 0.869316 O\n0.065417 0.316158 0.434115 O\n0.729682 0.979389 0.760387 O\n0.034689 0.286819 0.769520 O\n0.631575 0.381368 0.567201 O\n0.291467 0.047332 0.898432 O\n0.266918 0.019108 0.534650 O\n0.731240 0.983525 0.462957 O\n0.698948 0.945817 0.103466 O\n0.369238 0.621730 0.436890 O\n0.965597 0.714073 0.233371 O\n0.933761 0.681800 0.563519 O\n0.265994 0.017667 0.231554 O\n0.394752 0.644852 0.099971 O\n0.078892 0.321245 0.134634 O\n0.604460 0.352273 0.204120 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.845353042399986,
"density_atomic": 0.09447357490237554,
"volume": 317.54911392948304,
"volume_molar": 6.374418207655413,
"formula_full": "Mg1 Fe11 O18",
"formula_reduced": "MgFe11O18",
"formula_anonymous": "AB11C18",
"energy": -234.46801708,
"energy_per_atom": -7.815600569333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.28601708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0002206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.923000Z",
"spacegroup": 1
},
{
"id": "mp-1019105",
"created_at": "2022-09-04T14:40:15.943950Z",
"structure_string": "K2 Mg2 Bi2\n1.0\n4.941132 0.000000 0.000000\n0.000000 4.941132 0.000000\n0.000000 0.000000 8.491135\nK Mg Bi\n2 2 2\ndirect\n0.000000 0.500000 0.349462 K\n0.500000 0.000000 0.650538 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.794119 Bi\n0.500000 0.000000 0.205881 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Mg",
"Bi"
],
"chemical_system": "Bi-K-Mg",
"density": 4.3635660112972925,
"density_atomic": 0.02894227012629445,
"volume": 207.30923917916576,
"volume_molar": 20.80742365309072,
"formula_full": "K2 Mg2 Bi2",
"formula_reduced": "KMgBi",
"formula_anonymous": "ABC",
"energy": -16.01122208,
"energy_per_atom": -2.6685370133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01122208,
"band_gap": 0.4702000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.604000Z",
"spacegroup": 129
},
{
"id": "mp-24099",
"created_at": "2022-09-04T14:40:15.947963Z",
"structure_string": "K1 Cr1 H18 N6 Cl4 O8\n1.0\n9.463568 -3.568354 0.000000\n9.463568 3.568354 0.000000\n8.118076 0.000000 6.032338\nK Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.972850 0.202262 0.632917 H\n0.027150 0.367083 0.797738 H\n0.797738 0.027150 0.367083 H\n0.367083 0.797738 0.027150 H\n0.027150 0.797738 0.367083 H\n0.367083 0.027150 0.797738 H\n0.797738 0.367083 0.027150 H\n0.972850 0.632917 0.202262 H\n0.202262 0.972850 0.632917 H\n0.632917 0.202262 0.972850 H\n0.810350 0.810350 0.435946 H\n0.435946 0.810350 0.810350 H\n0.810350 0.435946 0.810350 H\n0.189650 0.564054 0.189650 H\n0.189650 0.189650 0.564054 H\n0.564054 0.189650 0.189650 H\n0.632917 0.972850 0.202262 H\n0.202262 0.632917 0.972850 H\n0.899168 0.327584 0.899168 N\n0.672416 0.100832 0.100832 N\n0.327584 0.899168 0.899168 N\n0.899168 0.899168 0.327584 N\n0.100832 0.672416 0.100832 N\n0.100832 0.100832 0.672416 N\n0.814860 0.814860 0.814860 Cl\n0.185140 0.185140 0.185140 Cl\n0.378148 0.378148 0.378148 Cl\n0.621852 0.621852 0.621852 Cl\n0.867352 0.867352 0.867352 O\n0.980114 0.314778 0.314778 O\n0.132648 0.132648 0.132648 O\n0.314778 0.314778 0.980114 O\n0.314778 0.980114 0.314778 O\n0.685222 0.019886 0.685222 O\n0.019886 0.685222 0.685222 O\n0.685222 0.685222 0.019886 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-K-N-O",
"density": 1.887430835983549,
"density_atomic": 0.09327066947349169,
"volume": 407.4163958992481,
"volume_molar": 6.456628642203049,
"formula_full": "K1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "KCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -198.06580884,
"energy_per_atom": -5.212258127368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.94880884000003,
"band_gap": 3.819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0049617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.418000Z",
"spacegroup": 166
},
{
"id": "mp-1220196",
"created_at": "2022-09-04T14:40:15.948890Z",
"structure_string": "Nd4 Cu3 Ni1\n1.0\n4.461540 0.000000 0.000000\n0.000000 5.633701 0.000000\n0.000000 0.011511 7.357244\nNd Cu Ni\n4 3 1\ndirect\n0.000000 0.627983 0.325268 Nd\n0.000000 0.875819 0.815637 Nd\n0.500000 0.367230 0.673692 Nd\n0.500000 0.128201 0.186608 Nd\n0.000000 0.384679 0.965574 Cu\n0.500000 0.881347 0.534472 Cu\n0.500000 0.617091 0.033153 Cu\n0.000000 0.117650 0.465596 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Ni"
],
"chemical_system": "Cu-Nd-Ni",
"density": 7.419810106513586,
"density_atomic": 0.04326096897985108,
"volume": 184.92419815483152,
"volume_molar": 13.920494390231598,
"formula_full": "Nd4 Cu3 Ni1",
"formula_reduced": "Nd4Cu3Ni",
"formula_anonymous": "AB3C4",
"energy": -38.91624093,
"energy_per_atom": -4.86453011625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.91624093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.552000Z",
"spacegroup": 6
},
{
"id": "mp-24509",
"created_at": "2022-09-04T14:40:15.951465Z",
"structure_string": "Cd4 H16 Br8 O32\n1.0\n6.598542 0.000000 0.000000\n0.000000 9.405571 0.000000\n0.000000 0.000000 12.442463\nCd H Br O\n4 16 8 32\ndirect\n0.472248 0.451783 0.788626 Cd\n0.972248 0.048217 0.211374 Cd\n0.527752 0.951783 0.711374 Cd\n0.027752 0.548217 0.288626 Cd\n0.373316 0.066609 0.135962 H\n0.873316 0.433391 0.864038 H\n0.626684 0.566609 0.364038 H\n0.126684 0.933391 0.635962 H\n0.284607 0.936547 0.071025 H\n0.784607 0.563453 0.928975 H\n0.715393 0.436547 0.428975 H\n0.215393 0.063453 0.571025 H\n0.686563 0.006844 0.925255 H\n0.813437 0.993156 0.425255 H\n0.313437 0.506844 0.574745 H\n0.186563 0.493156 0.074745 H\n0.305865 0.613174 0.130108 H\n0.694135 0.113174 0.369892 H\n0.805865 0.886826 0.869892 H\n0.194135 0.386826 0.630108 H\n0.174470 0.172143 0.884668 Br\n0.674470 0.327857 0.115332 Br\n0.825530 0.672143 0.615332 Br\n0.325530 0.827857 0.384668 Br\n0.243979 0.727505 0.895791 Br\n0.743979 0.772495 0.104209 Br\n0.756021 0.227505 0.604209 Br\n0.256021 0.272495 0.395791 Br\n0.937875 0.769888 0.194671 O\n0.654048 0.271578 0.483856 O\n0.845952 0.728422 0.983856 O\n0.345952 0.771578 0.016144 O\n0.562125 0.230112 0.694671 O\n0.062125 0.269888 0.305329 O\n0.437875 0.730112 0.805329 O\n0.154048 0.228422 0.516144 O\n0.434931 0.734689 0.285364 O\n0.934931 0.765311 0.714636 O\n0.565069 0.234689 0.214636 O\n0.065069 0.265311 0.785364 O\n0.741522 0.515780 0.668284 O\n0.241522 0.984220 0.331716 O\n0.213519 0.548757 0.904546 O\n0.758478 0.484220 0.168284 O\n0.111020 0.734333 0.411306 O\n0.611020 0.765667 0.588694 O\n0.888980 0.234333 0.088694 O\n0.388980 0.265667 0.911306 O\n0.248734 0.518303 0.143829 O\n0.748734 0.981697 0.856171 O\n0.751266 0.018303 0.356171 O\n0.251266 0.481697 0.643829 O\n0.747784 0.534198 0.402904 O\n0.247784 0.965802 0.597096 O\n0.252216 0.034198 0.097096 O\n0.752216 0.465802 0.902904 O\n0.713519 0.951243 0.095454 O\n0.258478 0.015780 0.831716 O\n0.286481 0.451243 0.404546 O\n0.786481 0.048757 0.595454 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cd",
"H",
"Br",
"O"
],
"chemical_system": "Br-Cd-H-O",
"density": 3.477084681112348,
"density_atomic": 0.07769834010710154,
"volume": 772.2172689570245,
"volume_molar": 7.750668484936634,
"formula_full": "Cd4 H16 Br8 O32",
"formula_reduced": "CdH4(BrO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -280.98496107,
"energy_per_atom": -4.6830826844999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.00096107,
"band_gap": 3.9715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.702000Z",
"spacegroup": 19
},
{
"id": "mp-3813",
"created_at": "2022-09-04T14:40:15.953820Z",
"structure_string": "Ba2 Zr1 S4\n1.0\n-2.505446 2.505446 7.944954\n2.505446 -2.505446 7.944954\n2.505446 2.505446 -7.944954\nBa Zr S\n2 1 4\ndirect\n0.641709 0.641709 0.000000 Ba\n0.358291 0.358291 0.000000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.836759 0.836759 0.000000 S\n0.163241 0.163241 0.000000 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"S"
],
"chemical_system": "Ba-S-Zr",
"density": 4.113162603403885,
"density_atomic": 0.03508945056344255,
"volume": 199.49015694457327,
"volume_molar": 17.16225436221017,
"formula_full": "Ba2 Zr1 S4",
"formula_reduced": "Ba2ZrS4",
"formula_anonymous": "AB2C4",
"energy": -44.13525415,
"energy_per_atom": -6.305036307142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.12325415,
"band_gap": 0.6025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.952000Z",
"spacegroup": 139
},
{
"id": "mp-1340971",
"created_at": "2022-09-04T14:40:15.955288Z",
"structure_string": "Zn4 W4 O12\n1.0\n5.330486 0.000000 0.000000\n0.000000 5.384023 0.000000\n0.000000 0.000000 7.940744\nZn W O\n4 4 12\ndirect\n0.518438 0.019114 0.250000 Zn\n0.018438 0.480886 0.750000 Zn\n0.981562 0.519114 0.250000 Zn\n0.481562 0.980886 0.750000 Zn\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.385439 0.604665 0.750000 O\n0.885439 0.895335 0.250000 O\n0.114561 0.104665 0.750000 O\n0.614561 0.395335 0.250000 O\n0.162734 0.323384 0.431376 O\n0.662734 0.176616 0.568624 O\n0.337266 0.823384 0.068624 O\n0.837266 0.676616 0.931376 O\n0.162734 0.323384 0.068624 O\n0.662734 0.176616 0.931376 O\n0.837266 0.676616 0.568624 O\n0.337266 0.823384 0.431376 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.663471528886411,
"density_atomic": 0.08775969131960895,
"volume": 227.89505864557682,
"volume_molar": 6.862080608360593,
"formula_full": "Zn4 W4 O12",
"formula_reduced": "ZnWO3",
"formula_anonymous": "ABC3",
"energy": -153.23511859,
"energy_per_atom": -7.661755929500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.23911859,
"band_gap": 1.8923,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.346000Z",
"spacegroup": 62
},
{
"id": "mp-17823",
"created_at": "2022-09-04T14:40:15.955790Z",
"structure_string": "Tl6 B6 S20\n1.0\n7.049964 0.000000 0.000000\n-0.834326 7.951805 0.000000\n-0.793949 -3.221712 13.566459\nTl B S\n6 6 20\ndirect\n0.009327 0.874828 0.797132 Tl\n0.990673 0.125172 0.202868 Tl\n0.273552 0.436970 0.842895 Tl\n0.726448 0.563030 0.157105 Tl\n0.681979 0.813465 0.515934 Tl\n0.318021 0.186535 0.484066 Tl\n0.632613 0.084821 0.911179 B\n0.367387 0.915179 0.088821 B\n0.740261 0.275957 0.758799 B\n0.259739 0.724043 0.241201 B\n0.896103 0.382945 0.585947 B\n0.103897 0.617055 0.414053 B\n0.075398 0.785785 0.337592 S\n0.924602 0.214215 0.662408 S\n0.169661 0.749900 0.113789 S\n0.830339 0.250100 0.886211 S\n0.328628 0.505766 0.382585 S\n0.671372 0.494234 0.617415 S\n0.297368 0.485865 0.230989 S\n0.702632 0.514135 0.769011 S\n0.509308 0.857589 0.281288 S\n0.490692 0.142411 0.718712 S\n0.478668 0.058565 0.212260 S\n0.521332 0.941435 0.787740 S\n0.535445 0.773512 0.013882 S\n0.464555 0.226488 0.986118 S\n0.242023 0.054482 0.015440 S\n0.757977 0.945518 0.984560 S\n0.138504 0.732202 0.550270 S\n0.861496 0.267798 0.449730 S\n0.135576 0.527635 0.623084 S\n0.864424 0.472365 0.376916 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"B",
"S"
],
"chemical_system": "B-S-Tl",
"density": 4.219313418201115,
"density_atomic": 0.04207565165499088,
"volume": 760.5348637827755,
"volume_molar": 14.312650008085312,
"formula_full": "Tl6 B6 S20",
"formula_reduced": "Tl3B3S10",
"formula_anonymous": "A3B3C10",
"energy": -158.5797971,
"energy_per_atom": -4.955618659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.5197971,
"band_gap": 1.8663000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.281000Z",
"spacegroup": 2
},
{
"id": "mp-1664953",
"created_at": "2022-09-04T14:40:15.956821Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n6.029491 -0.022407 -0.002762\n-3.034153 5.255204 0.006570\n-0.004654 0.010068 9.956732\nLi V Te O\n4 6 2 16\ndirect\n0.335204 0.666878 0.904372 Li\n0.664684 0.331742 0.404289 Li\n0.000046 0.000695 0.990161 Li\n0.000162 0.000882 0.490153 Li\n0.661500 0.831081 0.211999 V\n0.833157 0.657335 0.718363 V\n0.829068 0.171430 0.716796 V\n0.166879 0.824136 0.218392 V\n0.170935 0.342347 0.216752 V\n0.338380 0.169481 0.712178 V\n0.340205 0.671958 0.491976 Te\n0.660043 0.331792 0.991815 Te\n0.327719 0.665738 0.108954 O\n0.671941 0.337881 0.609044 O\n0.006229 0.002801 0.306829 O\n0.993801 0.996604 0.806936 O\n0.167704 0.850130 0.596023 O\n0.154663 0.315029 0.598040 O\n0.322461 0.154836 0.095395 O\n0.677589 0.832381 0.595413 O\n0.832459 0.682375 0.095947 O\n0.845022 0.159905 0.098005 O\n0.027997 0.523744 0.333686 O\n0.489687 0.965639 0.342387 O\n0.476131 0.509139 0.338621 O\n0.510086 0.475566 0.842559 O\n0.524407 0.033051 0.838871 O\n0.971840 0.495724 0.833879 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.455005337177787,
"density_atomic": 0.08894147698394354,
"volume": 314.81375112597686,
"volume_molar": 6.770902580229432,
"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -211.04366823,
"energy_per_atom": -7.537273865357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.85166823,
"band_gap": 0.0148999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.049000Z",
"spacegroup": 9
},
{
"id": "mp-1046448",
"created_at": "2022-09-04T14:40:15.963537Z",
"structure_string": "Sr2 Cr2 P4 O16\n1.0\n5.648753 0.000000 0.000000\n-1.159295 7.030810 0.000000\n-1.863410 -3.484594 8.211210\nSr Cr P O\n2 2 4 16\ndirect\n0.248337 0.770354 0.036992 Sr\n0.751663 0.229646 0.963008 Sr\n0.667856 0.842701 0.557353 Cr\n0.332144 0.157299 0.442647 Cr\n0.403483 0.434689 0.237880 P\n0.596517 0.565311 0.762120 P\n0.853491 0.028409 0.307112 P\n0.146509 0.971591 0.692888 P\n0.822417 0.556682 0.881840 O\n0.638974 0.461909 0.185800 O\n0.645005 0.777696 0.739261 O\n0.937667 0.095866 0.701187 O\n0.361026 0.538091 0.814200 O\n0.975710 0.758104 0.563542 O\n0.024290 0.241896 0.436458 O\n0.273572 0.987944 0.861963 O\n0.354995 0.222304 0.260739 O\n0.726428 0.012056 0.138037 O\n0.177583 0.443318 0.118160 O\n0.428181 0.607193 0.409712 O\n0.571819 0.392807 0.590288 O\n0.640213 0.956540 0.380126 O\n0.062333 0.904134 0.298813 O\n0.359787 0.043460 0.619874 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sr",
"density": 3.356193033339789,
"density_atomic": 0.0735946316090322,
"volume": 326.110743070212,
"volume_molar": 8.182853325487548,
"formula_full": "Sr2 Cr2 P4 O16",
"formula_reduced": "SrCr(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -187.98280708,
"energy_per_atom": -7.832616961666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.99280708,
"band_gap": 0.1192999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.475000Z",
"spacegroup": 2
},
{
"id": "mp-756056",
"created_at": "2022-09-04T14:40:15.969691Z",
"structure_string": "Li5 V5 Ni2 O12\n1.0\n4.473240 2.592607 0.000000\n-4.473240 2.592607 0.000000\n0.000000 1.673940 9.752307\nLi V Ni O\n5 5 2 12\ndirect\n0.837518 0.661283 0.263050 Li\n0.688416 0.855223 0.736681 Li\n0.338717 0.162482 0.736950 Li\n0.144777 0.311584 0.263319 Li\n0.078770 0.921230 0.500000 Li\n0.576978 0.423022 0.000000 V\n0.425353 0.574647 0.500000 V\n0.915962 0.084038 0.000000 V\n0.003394 0.514409 0.740263 V\n0.485591 0.996606 0.259737 V\n0.753400 0.246600 0.500000 Ni\n0.246289 0.753711 0.000000 Ni\n0.055162 0.229025 0.620758 O\n0.770975 0.944838 0.379242 O\n0.849850 0.357576 0.121943 O\n0.642424 0.150150 0.878057 O\n0.715648 0.534612 0.625288 O\n0.465388 0.284352 0.374712 O\n0.551522 0.729763 0.117131 O\n0.270237 0.448478 0.882869 O\n0.369135 0.847501 0.627912 O\n0.152499 0.630865 0.372088 O\n0.216542 0.054547 0.117390 O\n0.945453 0.783458 0.882610 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.39570876153957,
"density_atomic": 0.10609990443536413,
"volume": 226.20190025355544,
"volume_molar": 5.675915347943294,
"formula_full": "Li5 V5 Ni2 O12",
"formula_reduced": "Li5V5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -179.71674076,
"energy_per_atom": -7.488197531666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.89074076,
"band_gap": 0.9321000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.974000Z",
"spacegroup": 5
}
]
}