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{
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"results": [
{
"id": "mp-768375",
"created_at": "2022-09-04T14:42:22.124324Z",
"structure_string": "Cr1 Fe5 P6 O24\n1.0\n7.241112 -4.316976 0.000000\n7.241112 4.316976 0.000000\n4.667435 0.000000 7.020330\nCr Fe P O\n1 5 6 24\ndirect\n0.142235 0.142235 0.142235 Cr\n0.998154 0.998154 0.998154 Fe\n0.646407 0.646407 0.646407 Fe\n0.500505 0.500505 0.500505 Fe\n0.853707 0.853707 0.853707 Fe\n0.353981 0.353981 0.353981 Fe\n0.953784 0.250690 0.544274 P\n0.544274 0.953784 0.250690 P\n0.250690 0.544274 0.953784 P\n0.750963 0.452590 0.048328 P\n0.452590 0.048328 0.750963 P\n0.048328 0.750963 0.452590 P\n0.504206 0.107006 0.324625 O\n0.324625 0.504206 0.107006 O\n0.107006 0.324625 0.504206 O\n0.940449 0.094226 0.748094 O\n0.994383 0.179454 0.390465 O\n0.749719 0.405590 0.561049 O\n0.748094 0.940449 0.094226 O\n0.561049 0.749719 0.405590 O\n0.824363 0.606780 0.005467 O\n0.405590 0.561049 0.749719 O\n0.906348 0.248926 0.062389 O\n0.606780 0.005467 0.824363 O\n0.390465 0.994383 0.179454 O\n0.094226 0.748094 0.940449 O\n0.595837 0.438089 0.251129 O\n0.179454 0.390465 0.994383 O\n0.438089 0.251129 0.595837 O\n0.248926 0.062389 0.906348 O\n0.251129 0.595837 0.438089 O\n0.005467 0.824363 0.606780 O\n0.062389 0.906348 0.248926 O\n0.892757 0.680242 0.492792 O\n0.680242 0.492792 0.892757 O\n0.492792 0.892757 0.680242 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P",
"density": 3.4089859838720797,
"density_atomic": 0.08202194787747566,
"volume": 438.906913717494,
"volume_molar": 7.342108930399789,
"formula_full": "Cr1 Fe5 P6 O24",
"formula_reduced": "CrFe5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -287.22478401,
"energy_per_atom": -7.9784662225,
"energy_above_hull": null,
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"energy_uncorrected": -257.45778401,
"band_gap": 1.4095,
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"total_magnetization": 28.0001613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.314000Z",
"spacegroup": 146
},
{
"id": "mp-1211812",
"created_at": "2022-09-04T14:42:22.128490Z",
"structure_string": "K4 Zr6 Fe1 Br18\n1.0\n10.493300 0.009962 -1.890116\n-3.544505 8.806855 -5.149055\n0.033801 0.002589 10.907634\nK Zr Fe Br\n4 6 1 18\ndirect\n0.653603 0.538649 0.227880 K\n0.346397 0.461351 0.772120 K\n0.686935 0.223920 0.563344 K\n0.313065 0.776080 0.436656 K\n0.152443 0.057299 0.234387 Zr\n0.847557 0.942701 0.765613 Zr\n0.858516 0.128417 0.135010 Zr\n0.141484 0.871583 0.864990 Zr\n0.147642 0.242966 0.045990 Zr\n0.852358 0.757034 0.954010 Zr\n0.000000 0.000000 0.000000 Fe\n0.007076 0.408504 0.196721 Br\n0.992924 0.591496 0.803279 Br\n0.327616 0.333018 0.310605 Br\n0.672384 0.666982 0.689395 Br\n0.322080 0.524197 0.100397 Br\n0.677920 0.475803 0.899603 Br\n0.003909 0.796286 0.208724 Br\n0.996091 0.203714 0.791276 Br\n0.700916 0.276293 0.288916 Br\n0.299084 0.723707 0.711084 Br\n0.316433 0.127315 0.903365 Br\n0.683567 0.872685 0.096635 Br\n0.013597 0.204314 0.407372 Br\n0.986403 0.795686 0.592628 Br\n0.320120 0.922956 0.109843 Br\n0.679880 0.077044 0.890157 Br\n0.332876 0.121096 0.503557 Br\n0.667124 0.878904 0.496443 Br\n",
"nsites": 29,
"nelements": 4,
"elements": [
"K",
"Zr",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-K-Zr",
"density": 3.6166742433924157,
"density_atomic": 0.028738190192268847,
"volume": 1009.1101703336067,
"volume_molar": 20.95518444171226,
"formula_full": "K4 Zr6 Fe1 Br18",
"formula_reduced": "K4Zr6FeBr18",
"formula_anonymous": "AB4C6D18",
"energy": -146.19421873,
"energy_per_atom": -5.041179956206896,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -136.58221873,
"band_gap": 1.3841,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.688000Z",
"spacegroup": 2
},
{
"id": "mp-1235148",
"created_at": "2022-09-04T14:42:22.152417Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.362717 3.195444 -2.144940\n4.342200 -3.149626 -2.119623\n0.406456 0.033722 -8.230922\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.514515 0.487581 0.506343 K\n0.784008 0.248328 0.985238 Li\n0.013376 0.523873 0.994717 Ni\n0.479402 0.999952 0.984085 Ni\n0.711582 0.696745 0.790194 H\n0.285100 0.294022 0.235115 H\n0.431309 0.495019 0.042999 H\n0.925370 0.904245 0.285686 Se\n0.102620 0.092294 0.681076 Se\n0.791922 0.777873 0.507538 O\n0.140981 0.166512 0.451228 O\n0.254792 0.801511 0.230476 O\n0.807958 0.237914 0.226732 O\n0.762499 0.183076 0.780302 O\n0.198016 0.755169 0.759805 O\n0.669272 0.652830 0.925392 O\n0.341830 0.349979 0.094235 O\n0.823863 0.815241 0.155349 O\n0.166490 0.198934 0.894491 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.626173209252408,
"density_atomic": 0.08566062979717884,
"volume": 221.80551374635994,
"volume_molar": 7.030231711182602,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.43553972,
"energy_per_atom": -5.601870511578947,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -94.48353972,
"band_gap": 0.5869000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.278000Z",
"spacegroup": 1
},
{
"id": "mp-722467",
"created_at": "2022-09-04T14:42:22.206141Z",
"structure_string": "Cd1 H18 Se4 N4 O14\n1.0\n5.858799 0.000000 0.000000\n-2.870519 6.892712 0.000000\n-2.884333 -1.204239 10.506816\nCd H Se N O\n1 18 4 4 14\ndirect\n0.000000 0.000000 0.000000 Cd\n0.868963 0.429493 0.190657 H\n0.131037 0.570507 0.809343 H\n0.718553 0.357312 0.032115 H\n0.281447 0.642688 0.967885 H\n0.620276 0.489782 0.115761 H\n0.379724 0.510218 0.884239 H\n0.909563 0.595175 0.086323 H\n0.090437 0.404825 0.913677 H\n0.155543 0.878135 0.406175 H\n0.844457 0.121865 0.593825 H\n0.113351 0.638252 0.406116 H\n0.886649 0.361748 0.593884 H\n0.019309 0.736464 0.511863 H\n0.980691 0.263536 0.488137 H\n0.336159 0.805554 0.526738 H\n0.663841 0.194446 0.473262 H\n0.412268 0.267695 0.674543 H\n0.587732 0.732305 0.325457 H\n0.451419 0.046944 0.823602 Se\n0.548581 0.953056 0.176398 Se\n0.303925 0.337991 0.295895 Se\n0.696075 0.662009 0.704105 Se\n0.777712 0.467361 0.105263 N\n0.222288 0.532639 0.894737 N\n0.153848 0.765531 0.461656 N\n0.846152 0.234469 0.538344 N\n0.336113 0.147740 0.365798 O\n0.663887 0.852260 0.634202 O\n0.588494 0.529469 0.342515 O\n0.411506 0.470531 0.657485 O\n0.069055 0.387864 0.331443 O\n0.930945 0.612136 0.668557 O\n0.225201 0.295658 0.136109 O\n0.774799 0.704342 0.863891 O\n0.772741 0.183368 0.900490 O\n0.227259 0.816632 0.099510 O\n0.307055 0.158951 0.894666 O\n0.692945 0.841049 0.105334 O\n0.401141 0.126201 0.669132 O\n0.598859 0.873799 0.330868 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Cd",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-Se",
"density": 2.8429056102266514,
"density_atomic": 0.0966304492305274,
"volume": 424.29689943992645,
"volume_molar": 6.232135737704396,
"formula_full": "Cd1 H18 Se4 N4 O14",
"formula_reduced": "CdH18Se4(N2O7)2",
"formula_anonymous": "AB4C4D14E18",
"energy": -218.98689124,
"energy_per_atom": -5.3411436887804875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:38.788000Z",
"spacegroup": 2
},
{
"id": "mp-30745",
"created_at": "2022-09-04T14:42:22.213363Z",
"structure_string": "Ir6 W2\n1.0\n2.776267 -4.808636 0.000000\n2.776267 4.808636 0.000000\n0.000000 0.000000 4.434679\nIr W\n6 2\ndirect\n0.666940 0.833470 0.750000 Ir\n0.333060 0.166530 0.250000 Ir\n0.833470 0.166530 0.250000 Ir\n0.166530 0.333060 0.750000 Ir\n0.166530 0.833470 0.750000 Ir\n0.833470 0.666940 0.250000 Ir\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"W"
],
"chemical_system": "Ir-W",
"density": 21.33034366027029,
"density_atomic": 0.06756389334033532,
"volume": 118.40643877199479,
"volume_molar": 8.913253014690927,
"formula_full": "Ir6 W2",
"formula_reduced": "Ir3W",
"formula_anonymous": "AB3",
"energy": -81.8279216,
"energy_per_atom": -10.2284902,
"energy_above_hull": null,
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"energy_uncorrected": -81.8279216,
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"total_magnetization": 2.65e-05,
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"updated_at": "2021-11-28T01:35:43.183000Z",
"spacegroup": 194
},
{
"id": "mp-866193",
"created_at": "2022-09-04T14:42:22.214041Z",
"structure_string": "Li2 La1 In1\n1.0\n0.000000 3.569918 3.569918\n3.569918 0.000000 3.569918\n3.569918 3.569918 0.000000\nLi La In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"La",
"In"
],
"chemical_system": "In-La-Li",
"density": 4.883591918512683,
"density_atomic": 0.04395975606604032,
"volume": 90.99231565322697,
"volume_molar": 13.699213323552105,
"formula_full": "Li2 La1 In1",
"formula_reduced": "Li2LaIn",
"formula_anonymous": "ABC2",
"energy": -12.7696461,
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"updated_at": "2021-11-28T01:35:46.773000Z",
"spacegroup": 225
},
{
"id": "mp-560066",
"created_at": "2022-09-04T14:42:22.218568Z",
"structure_string": "Sb4 S4 O8 F20\n1.0\n10.742754 0.000000 0.000000\n0.000000 5.956430 0.000000\n0.000000 3.722829 10.115083\nSb S O F\n4 4 8 20\ndirect\n0.458624 0.922192 0.769539 Sb\n0.041376 0.922192 0.269539 Sb\n0.541376 0.077808 0.230461 Sb\n0.958624 0.077808 0.730461 Sb\n0.747525 0.523271 0.064854 S\n0.252475 0.476729 0.935146 S\n0.752475 0.523271 0.564854 S\n0.247525 0.476729 0.435146 S\n0.238291 0.569452 0.040413 O\n0.738291 0.430548 0.459587 O\n0.836995 0.388621 0.675656 O\n0.261709 0.569452 0.540413 O\n0.761709 0.430548 0.959587 O\n0.663005 0.388621 0.175656 O\n0.163005 0.611379 0.324344 O\n0.336995 0.611379 0.824344 O\n0.663551 0.931360 0.155733 F\n0.532728 0.780415 0.940480 F\n0.933009 0.191115 0.218334 F\n0.433009 0.808885 0.281666 F\n0.163551 0.068640 0.344267 F\n0.562716 0.728858 0.705263 F\n0.066991 0.808885 0.781666 F\n0.967272 0.780415 0.440480 F\n0.869019 0.975478 0.892700 F\n0.130981 0.024522 0.107300 F\n0.336449 0.068640 0.844267 F\n0.937284 0.728858 0.205263 F\n0.630981 0.975478 0.392700 F\n0.467272 0.219585 0.059520 F\n0.566991 0.191115 0.718334 F\n0.369019 0.024522 0.607300 F\n0.836449 0.931360 0.655733 F\n0.062716 0.271142 0.794737 F\n0.032728 0.219585 0.559520 F\n0.437284 0.271142 0.294737 F\n",
"nsites": 36,
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"elements": [
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"S",
"O",
"F"
],
"chemical_system": "F-O-S-Sb",
"density": 2.8817714149638984,
"density_atomic": 0.05562005024157493,
"volume": 647.2486062785086,
"volume_molar": 10.82728392700833,
"formula_full": "Sb4 S4 O8 F20",
"formula_reduced": "SbSO2F5",
"formula_anonymous": "ABC2D5",
"energy": -192.16853388,
"energy_per_atom": -5.3380148300000005,
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"updated_at": "2021-11-28T01:35:45.040000Z",
"spacegroup": 14
},
{
"id": "mp-760257",
"created_at": "2022-09-04T14:42:22.137832Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.289604 0.000000 0.000000\n-0.030617 -9.056137 0.000000\n2.512059 4.461476 10.195619\nLi Fe B O\n4 8 8 24\ndirect\n0.160735 0.829413 0.644128 Li\n0.354459 0.684214 0.385543 Li\n0.607960 0.951704 0.905264 Li\n0.428124 0.066201 0.164548 Li\n0.404901 0.718158 0.131285 Fe\n0.095079 0.765367 0.879876 Fe\n0.851616 0.864599 0.382889 Fe\n0.662159 0.641526 0.625281 Fe\n0.349962 0.347140 0.384086 Fe\n0.139806 0.168854 0.632584 Fe\n0.910883 0.242786 0.131298 Fe\n0.596802 0.271566 0.868090 Fe\n0.641990 0.977723 0.629052 B\n0.898679 0.909049 0.129629 B\n0.149295 0.491025 0.632074 B\n0.401950 0.383019 0.125858 B\n0.848613 0.529437 0.372711 B\n0.601003 0.611521 0.881822 B\n0.350310 0.009091 0.377039 B\n0.106915 0.103736 0.877895 B\n0.127033 0.874474 0.084975 O\n0.471730 0.863918 0.351412 O\n0.217786 0.960320 0.866553 O\n0.505605 0.841991 0.618725 O\n0.877815 0.963513 0.589073 O\n0.797593 0.820295 0.186614 O\n0.312910 0.529574 0.159455 O\n0.064305 0.650774 0.685955 O\n0.719056 0.726279 0.849777 O\n0.620210 0.536090 0.412861 O\n0.986414 0.670147 0.390536 O\n0.379945 0.656227 0.930009 O\n0.617721 0.342801 0.068902 O\n0.361335 0.478928 0.578483 O\n0.286712 0.260472 0.149919 O\n0.952985 0.382883 0.317218 O\n0.698307 0.471074 0.870936 O\n0.224173 0.213375 0.846265 O\n0.134884 0.022384 0.430527 O\n0.439043 0.124788 0.346027 O\n0.013336 0.368392 0.634629 O\n0.762516 0.034088 0.111238 O\n0.548562 0.128108 0.679721 O\n0.870881 0.132213 0.917724 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2129211016994152,
"density_atomic": 0.09008924232224126,
"volume": 488.40459599622216,
"volume_molar": 6.684639147545869,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.00433658000003,
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"spacegroup": 1
},
{
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