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{
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"results": [
{
"id": "mp-1198821",
"created_at": "2022-09-04T14:42:48.490573Z",
"structure_string": "Nd12 Fe26 Cu2\n1.0\n-4.017062 4.017062 11.430357\n4.017062 -4.017062 11.430357\n4.017062 4.017062 -11.430357\nNd Fe Cu\n12 26 2\ndirect\n0.608014 0.608014 0.000000 Nd\n0.108014 0.108014 0.000000 Nd\n0.391986 0.391986 0.000000 Nd\n0.891986 0.891986 0.000000 Nd\n0.476951 0.976951 0.828806 Nd\n0.148145 0.648145 0.171194 Nd\n0.976951 0.148145 0.500000 Nd\n0.648145 0.476951 0.500000 Nd\n0.523049 0.023049 0.171194 Nd\n0.851855 0.351855 0.828806 Nd\n0.023049 0.851855 0.500000 Nd\n0.351855 0.523049 0.500000 Nd\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.567546 0.710566 0.278111 Fe\n0.432454 0.289434 0.721889 Fe\n0.067546 0.789434 0.856980 Fe\n0.932454 0.210566 0.143020 Fe\n0.289434 0.567546 0.856980 Fe\n0.710566 0.432454 0.143020 Fe\n0.210566 0.067546 0.278111 Fe\n0.789434 0.932454 0.721889 Fe\n0.619206 0.119206 0.857560 Fe\n0.261646 0.761646 0.142440 Fe\n0.119206 0.261646 0.500000 Fe\n0.761646 0.619206 0.500000 Fe\n0.380794 0.880794 0.142440 Fe\n0.738354 0.238354 0.857560 Fe\n0.880794 0.738354 0.500000 Fe\n0.238354 0.380794 0.500000 Fe\n0.790380 0.290380 0.272274 Fe\n0.018106 0.518106 0.727726 Fe\n0.290380 0.018106 0.500000 Fe\n0.518106 0.790380 0.500000 Fe\n0.209620 0.709620 0.727726 Fe\n0.981894 0.481894 0.272274 Fe\n0.709620 0.981894 0.500000 Fe\n0.481894 0.209620 0.500000 Fe\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Cu"
],
"chemical_system": "Cu-Fe-Nd",
"density": 7.4496483774848405,
"density_atomic": 0.05421545859652089,
"volume": 737.7969500855035,
"volume_molar": 11.107792714283992,
"formula_full": "Nd12 Fe26 Cu2",
"formula_reduced": "Nd6Fe13Cu",
"formula_anonymous": "AB6C13",
"energy": -285.45662649,
"energy_per_atom": -7.13641566225,
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"energy_uncorrected": -285.45662649,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.268000Z",
"spacegroup": 140
},
{
"id": "mp-1192672",
"created_at": "2022-09-04T14:42:48.491801Z",
"structure_string": "Ba1 Nb2 Xe5 F22\n1.0\n0.000000 7.066011 7.195161\n6.231503 0.000000 7.195161\n6.231503 7.066011 0.000000\nBa Nb Xe F\n1 2 5 22\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Xe\n0.000000 0.000000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.146312 0.853688 0.146312 F\n0.853688 0.146312 0.853688 F\n0.199430 0.800570 0.572231 F\n0.427769 0.572231 0.800570 F\n0.572231 0.427769 0.199430 F\n0.800570 0.199430 0.427769 F\n0.803375 0.443292 0.556708 F\n0.196625 0.556708 0.443292 F\n0.556708 0.196625 0.803375 F\n0.443292 0.803375 0.196625 F\n0.207102 0.454801 0.792898 F\n0.545199 0.792898 0.454801 F\n0.792898 0.545199 0.207102 F\n0.454801 0.207102 0.545199 F\n0.912499 0.739132 0.893711 F\n0.454658 0.893711 0.739132 F\n0.893711 0.454658 0.912499 F\n0.739132 0.912499 0.454658 F\n0.087501 0.260868 0.106289 F\n0.545342 0.106289 0.260868 F\n0.106289 0.545342 0.087501 F\n0.260868 0.087501 0.545342 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Xe",
"F"
],
"chemical_system": "Ba-F-Nb-Xe",
"density": 3.6625614729813374,
"density_atomic": 0.04734603613364721,
"volume": 633.6327694955655,
"volume_molar": 12.7194190935031,
"formula_full": "Ba1 Nb2 Xe5 F22",
"formula_reduced": "BaNb2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -130.23407445,
"energy_per_atom": -4.341135815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -120.07007445,
"band_gap": 2.6409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.346000Z",
"spacegroup": 69
},
{
"id": "mp-766373",
"created_at": "2022-09-04T14:42:48.512153Z",
"structure_string": "Li3 Fe4 P6 O24\n1.0\n8.640305 0.000000 0.000000\n4.274758 7.555764 0.000000\n4.312897 2.532743 7.263134\nLi Fe P O\n3 4 6 24\ndirect\n0.963940 0.828517 0.554823 Li\n0.636172 0.344571 0.050190 Li\n0.102541 0.295806 0.342945 Li\n0.151945 0.129206 0.070940 Fe\n0.642551 0.642652 0.568939 Fe\n0.849951 0.864136 0.933867 Fe\n0.357083 0.363507 0.435426 Fe\n0.249095 0.540727 0.741499 P\n0.531538 0.959261 0.756024 P\n0.472680 0.041494 0.241407 P\n0.037348 0.745191 0.258512 P\n0.755532 0.463689 0.255409 P\n0.958012 0.244871 0.752541 P\n0.994132 0.198848 0.928023 O\n0.873104 0.708636 0.445731 O\n0.235520 0.356282 0.898732 O\n0.538874 0.791720 0.728157 O\n0.273945 0.541235 0.555304 O\n0.064446 0.907366 0.262561 O\n0.380846 0.964090 0.943972 O\n0.066598 0.709221 0.772170 O\n0.414538 0.568661 0.740261 O\n0.768613 0.413228 0.765248 O\n0.729339 0.920687 0.749023 O\n0.486080 0.147293 0.603330 O\n0.505600 0.854363 0.399439 O\n0.213808 0.566048 0.257753 O\n0.277264 0.080785 0.241162 O\n0.602535 0.417693 0.257108 O\n0.628838 0.043273 0.053956 O\n0.948553 0.307224 0.218451 O\n0.942764 0.077338 0.747540 O\n0.726533 0.466581 0.442072 O\n0.455313 0.211164 0.272313 O\n0.753898 0.653226 0.099689 O\n0.115626 0.294351 0.568635 O\n0.991299 0.797037 0.089493 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.850746625222515,
"density_atomic": 0.07803154567677358,
"volume": 474.16720608436196,
"volume_molar": 7.717572050853937,
"formula_full": "Li3 Fe4 P6 O24",
"formula_reduced": "Li3Fe4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -276.26454820000004,
"energy_per_atom": -7.466609410810812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -250.75254820000004,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.2995042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.402000Z",
"spacegroup": 1
},
{
"id": "mp-1234893",
"created_at": "2022-09-04T14:42:48.445906Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.221869 0.298776 0.253154\n4.321450 -7.473821 -0.035551\n4.288731 -2.554172 -6.988049\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.663224 0.759431 0.166306 Mg\n0.056635 0.644602 0.632216 V\n0.461281 0.858345 0.837001 V\n0.948418 0.352604 0.354858 V\n0.555002 0.164153 0.151574 Co\n0.054975 0.972620 0.988301 Sn\n0.478132 0.411442 0.622181 Sn\n0.247581 0.251943 0.538356 P\n0.255717 0.953473 0.252103 P\n0.245082 0.542984 0.957944 P\n0.757808 0.474332 0.026575 P\n0.757485 0.029268 0.740012 P\n0.756048 0.752744 0.454555 P\n0.107845 0.126638 0.277761 O\n0.083641 0.516779 0.126030 O\n0.076553 0.296164 0.516256 O\n0.272016 0.055416 0.710898 O\n0.403445 0.253341 0.365990 O\n0.228874 0.398134 0.611342 O\n0.276516 0.945408 0.062027 O\n0.214485 0.768150 0.413708 O\n0.617715 0.676082 0.005987 O\n0.208549 0.610248 0.769320 O\n0.710412 0.331098 0.024566 O\n0.575712 0.059258 0.737010 O\n0.431887 0.943798 0.240326 O\n0.284537 0.704553 0.951676 O\n0.786706 0.426694 0.212217 O\n0.407586 0.365538 0.954205 O\n0.786281 0.224149 0.606796 O\n0.746366 0.978188 0.945479 O\n0.755662 0.608223 0.394256 O\n0.608460 0.754616 0.640178 O\n0.730140 0.943535 0.288731 O\n0.936043 0.684309 0.476127 O\n0.926454 0.503170 0.859575 O\n0.901017 0.877322 0.665684 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.4992494136266665,
"density_atomic": 0.07473323707152718,
"volume": 495.0943040857082,
"volume_molar": 8.058182672103726,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.09373395,
"energy_per_atom": -7.813344160810811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -265.86773395,
"band_gap": 1.2314000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.066000Z",
"spacegroup": 1
},
{
"id": "mp-23231",
"created_at": "2022-09-04T14:42:48.448871Z",
"structure_string": "Ag1 Br1\n1.0\n0.000000 2.925814 2.925814\n2.925814 0.000000 2.925814\n2.925814 2.925814 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 6.224582901346875,
"density_atomic": 0.03992637293183357,
"volume": 50.0922035521385,
"volume_molar": 15.083115038477503,
"formula_full": "Ag1 Br1",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -5.66352725,
"energy_per_atom": -2.831763625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -5.12952725,
"band_gap": 0.7303999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0005309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.807000Z",
"spacegroup": 225
},
{
"id": "mp-1205516",
"created_at": "2022-09-04T14:42:48.462410Z",
"structure_string": "Er4 Mg2 Ni4\n1.0\n7.261426 0.000000 0.000000\n0.000000 7.261426 0.000000\n0.000000 0.000000 3.743529\nEr Mg Ni\n4 2 4\ndirect\n0.673833 0.173833 0.500000 Er\n0.326167 0.826167 0.500000 Er\n0.173833 0.326167 0.500000 Er\n0.826167 0.673833 0.500000 Er\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.119733 0.619733 0.000000 Ni\n0.880267 0.380267 0.000000 Ni\n0.619733 0.880267 0.000000 Ni\n0.380267 0.119733 0.000000 Ni\n",
"nsites": 10,
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"elements": [
"Er",
"Mg",
"Ni"
],
"chemical_system": "Er-Mg-Ni",
"density": 8.012211189250785,
"density_atomic": 0.05066114094794944,
"volume": 197.38994844735646,
"volume_molar": 11.887100541591241,
"formula_full": "Er4 Mg2 Ni4",
"formula_reduced": "Er2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -48.58445565,
"energy_per_atom": -4.858445565,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:49.535000Z",
"spacegroup": 127
},
{
"id": "mp-556817",
"created_at": "2022-09-04T14:42:48.464685Z",
"structure_string": "K8 Yb4 Mo4 P4 O32\n1.0\n-3.494476 6.193779 10.047210\n3.494476 -6.193779 10.047210\n3.494476 6.193779 -10.047210\nK Yb Mo P O\n8 4 4 4 32\ndirect\n0.740351 0.632091 0.057899 K\n0.759649 0.817548 0.891740 K\n0.240351 0.182452 0.108260 K\n0.074192 0.682452 0.442101 K\n0.925808 0.317548 0.557899 K\n0.574192 0.132091 0.391740 K\n0.425808 0.867909 0.608260 K\n0.259649 0.367909 0.942101 K\n0.680079 0.750000 0.430079 Yb\n0.819921 0.250000 0.069921 Yb\n0.180079 0.750000 0.930079 Yb\n0.319921 0.250000 0.569921 Yb\n0.585927 0.335927 0.250000 Mo\n0.914073 0.164073 0.750000 Mo\n0.414073 0.664073 0.750000 Mo\n0.085927 0.835927 0.250000 Mo\n0.932262 0.750000 0.682262 P\n0.567738 0.250000 0.817738 P\n0.067738 0.250000 0.317738 P\n0.432262 0.750000 0.182262 P\n0.152794 0.084556 0.218941 O\n0.161820 0.096091 0.485069 O\n0.634385 0.066147 0.718941 O\n0.652794 0.433853 0.068238 O\n0.347206 0.566147 0.931762 O\n0.432807 0.208115 0.764519 O\n0.661820 0.176752 0.065729 O\n0.556404 0.291885 0.724692 O\n0.443596 0.708115 0.275308 O\n0.056404 0.331711 0.264519 O\n0.348118 0.665622 0.584940 O\n0.567193 0.791885 0.235481 O\n0.865615 0.584556 0.431762 O\n0.580682 0.763177 0.915060 O\n0.847206 0.915444 0.781059 O\n0.134385 0.415444 0.568238 O\n0.419318 0.236823 0.084940 O\n0.365615 0.933853 0.281059 O\n0.611023 0.596091 0.434271 O\n0.080682 0.165622 0.817504 O\n0.932807 0.168289 0.224692 O\n0.848118 0.263177 0.682496 O\n0.943596 0.668289 0.735481 O\n0.919318 0.834378 0.182496 O\n0.388977 0.403909 0.565729 O\n0.338180 0.823248 0.934271 O\n0.111023 0.676752 0.014931 O\n0.067193 0.831711 0.775308 O\n0.838180 0.903909 0.514931 O\n0.651882 0.334378 0.415060 O\n0.888977 0.323248 0.985069 O\n0.151882 0.736823 0.317504 O\n",
"nsites": 52,
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"elements": [
"K",
"Yb",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P-Yb",
"density": 3.864926894830922,
"density_atomic": 0.05978057737977833,
"volume": 869.8477378304776,
"volume_molar": 10.07374137881291,
"formula_full": "K8 Yb4 Mo4 P4 O32",
"formula_reduced": "K2YbMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -372.76116909,
"energy_per_atom": -7.168484020961539,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:50.768000Z",
"spacegroup": 73
},
{
"id": "mp-1046494",
"created_at": "2022-09-04T14:42:48.467633Z",
"structure_string": "Ba2 Ca2 Mn3 Tl2 O10\n1.0\n3.987359 0.000000 0.000000\n0.000017 4.028278 0.000000\n-1.970233 -1.966821 18.367357\nBa Ca Mn Tl O\n2 2 3 2 10\ndirect\n0.153457 0.205059 0.290083 Ba\n0.845445 0.920849 0.705731 Ba\n0.947733 0.018042 0.906503 Ca\n0.054581 0.108539 0.094125 Ca\n0.398904 0.473204 0.813950 Mn\n0.604065 0.653722 0.189319 Mn\n0.502388 0.564126 0.000353 Mn\n0.720385 0.833806 0.431879 Tl\n0.279455 0.364485 0.560397 Tl\n0.907918 0.482345 0.832558 O\n0.344004 0.420637 0.704669 O\n0.407887 0.981291 0.830879 O\n0.771587 0.724369 0.542659 O\n0.503754 0.064830 0.001789 O\n0.596165 0.145922 0.173399 O\n0.662884 0.697533 0.310361 O\n0.095352 0.647130 0.171366 O\n0.218893 0.118862 0.429265 O\n0.003102 0.565119 0.001676 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Mn",
"Tl",
"O"
],
"chemical_system": "Ba-Ca-Mn-O-Tl",
"density": 6.126043816134822,
"density_atomic": 0.06440241605679721,
"volume": 295.0199878098314,
"volume_molar": 9.350799440022572,
"formula_full": "Ba2 Ca2 Mn3 Tl2 O10",
"formula_reduced": "Ba2Ca2Mn3Tl2O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -131.82930479,
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"updated_at": "2021-11-28T01:35:56.557000Z",
"spacegroup": 1
},
{
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