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{
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{
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{
"id": "mp-676951",
"created_at": "2022-09-04T14:40:36.281753Z",
"structure_string": "Dy6 Nb2 O14\n1.0\n5.384870 0.000000 0.000000\n0.138158 7.579510 0.000000\n0.277915 3.661048 7.430512\nDy Nb O\n6 2 14\ndirect\n0.041480 0.975887 0.986363 Dy\n0.996012 0.503679 0.981064 Dy\n0.555221 0.900077 0.744739 Dy\n0.490439 0.387335 0.727133 Dy\n0.500429 0.607928 0.209073 Dy\n0.463804 0.103373 0.252306 Dy\n0.987710 0.263172 0.515366 Nb\n0.009055 0.776350 0.466942 Nb\n0.773882 0.754755 0.992902 O\n0.243884 0.138997 0.698349 O\n0.711020 0.443516 0.462587 O\n0.247117 0.256550 0.981250 O\n0.272622 0.731893 0.956120 O\n0.251493 0.846070 0.240324 O\n0.783362 0.639861 0.699201 O\n0.814981 0.050512 0.493811 O\n0.277021 0.893123 0.530812 O\n0.188403 0.348324 0.295888 O\n0.673184 0.367862 0.131333 O\n0.750014 0.149741 0.785092 O\n0.164323 0.518054 0.542577 O\n0.773402 0.881511 0.270603 O\n",
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{
"id": "mp-1186907",
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{
"id": "mp-1195154",
"created_at": "2022-09-04T14:40:36.456575Z",
"structure_string": "Ba4 Ga4 B16 H12 O40\n1.0\n3.609309 6.282125 0.000000\n-3.609309 6.282125 0.000000\n0.000000 5.999161 18.771681\nBa Ga B H O\n4 4 16 12 40\ndirect\n0.967289 0.622369 0.602372 Ba\n0.377631 0.032711 0.897628 Ba\n0.032711 0.377631 0.397628 Ba\n0.622369 0.967289 0.102372 Ba\n0.323164 0.968562 0.559582 Ga\n0.031438 0.676836 0.940418 Ga\n0.676836 0.031438 0.440418 Ga\n0.968562 0.323164 0.059582 Ga\n0.584219 0.108826 0.602365 B\n0.891174 0.415781 0.897635 B\n0.415781 0.891174 0.397635 B\n0.108826 0.584219 0.102365 B\n0.855841 0.247615 0.571463 B\n0.752385 0.144159 0.928537 B\n0.144159 0.752385 0.428537 B\n0.247615 0.855841 0.071463 B\n0.474799 0.506116 0.577001 B\n0.493884 0.525201 0.922999 B\n0.525201 0.493884 0.422999 B\n0.506116 0.474799 0.077001 B\n0.382456 0.946674 0.705526 B\n0.053326 0.617544 0.794474 B\n0.617544 0.053326 0.294474 B\n0.946674 0.382456 0.205526 B\n0.235811 0.843646 0.798637 H\n0.156354 0.764189 0.701363 H\n0.764189 0.156354 0.201363 H\n0.843646 0.235811 0.298637 H\n0.969859 0.221823 0.715785 H\n0.778177 0.030141 0.784215 H\n0.030141 0.778177 0.284215 H\n0.221823 0.969859 0.215785 H\n0.917519 0.396277 0.761302 H\n0.603723 0.082481 0.738698 H\n0.082481 0.603723 0.238698 H\n0.396277 0.917519 0.261302 H\n0.422723 0.339473 0.593499 O\n0.660527 0.577277 0.906501 O\n0.577277 0.660527 0.406501 O\n0.339473 0.422723 0.093499 O\n0.314608 0.711203 0.563307 O\n0.288797 0.685392 0.936693 O\n0.685392 0.288797 0.436693 O\n0.711203 0.314608 0.063307 O\n0.689802 0.462679 0.571559 O\n0.537321 0.310198 0.928441 O\n0.310198 0.537321 0.428441 O\n0.462679 0.689802 0.071559 O\n0.059454 0.227946 0.548774 O\n0.772054 0.940546 0.951226 O\n0.940546 0.772054 0.451226 O\n0.227946 0.059454 0.048774 O\n0.808672 0.079118 0.589893 O\n0.920882 0.191328 0.910107 O\n0.191328 0.920882 0.410107 O\n0.079118 0.808672 0.089893 O\n0.549221 0.001660 0.676889 O\n0.998340 0.450779 0.823111 O\n0.450779 0.998340 0.323111 O\n0.001660 0.549221 0.176889 O\n0.577812 0.993831 0.551765 O\n0.006169 0.422188 0.948235 O\n0.422188 0.006169 0.448235 O\n0.993831 0.577812 0.051765 O\n0.261268 0.939499 0.664798 O\n0.060501 0.738732 0.835202 O\n0.738732 0.060501 0.335202 O\n0.939499 0.261268 0.164798 O\n0.342753 0.902246 0.779582 O\n0.097754 0.657247 0.720418 O\n0.657247 0.097754 0.220418 O\n0.902246 0.342753 0.279582 O\n0.879942 0.374610 0.719541 O\n0.625390 0.120058 0.780459 O\n0.120058 0.625390 0.280459 O\n0.374610 0.879942 0.219541 O\n",
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"formula_full": "Ba4 Ga4 B16 H12 O40",
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{
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"structure_string": "Ca2 Fe3 Sb1 P6 O24\n1.0\n7.785742 -4.336096 0.000000\n7.785742 4.336096 0.000000\n5.370850 0.000000 7.111503\nCa Fe Sb P O\n2 3 1 6 24\ndirect\n0.005668 0.005668 0.005668 Ca\n0.499885 0.499885 0.499885 Ca\n0.647250 0.647250 0.647250 Fe\n0.351905 0.351905 0.351905 Fe\n0.148527 0.148527 0.148527 Fe\n0.853198 0.853198 0.853198 Sb\n0.537638 0.957982 0.252245 P\n0.252245 0.537638 0.957982 P\n0.957982 0.252245 0.537638 P\n0.042101 0.747752 0.455694 P\n0.747752 0.455694 0.042101 P\n0.455694 0.042101 0.747752 P\n0.493438 0.876085 0.708906 O\n0.876085 0.708906 0.493438 O\n0.731063 0.937918 0.075261 O\n0.708906 0.493438 0.876085 O\n0.379512 0.989974 0.205020 O\n0.565690 0.770138 0.415502 O\n0.075261 0.731063 0.937918 O\n0.415502 0.565690 0.770138 O\n0.770138 0.415502 0.565690 O\n0.015445 0.787778 0.623724 O\n0.060753 0.919778 0.273957 O\n0.787778 0.623724 0.015445 O\n0.205020 0.379512 0.989974 O\n0.937918 0.075261 0.731063 O\n0.989974 0.205020 0.379512 O\n0.228083 0.579864 0.440443 O\n0.579864 0.440443 0.228083 O\n0.919778 0.273957 0.060753 O\n0.440443 0.228083 0.579864 O\n0.623724 0.015445 0.787778 O\n0.284394 0.514835 0.122594 O\n0.273957 0.060753 0.919778 O\n0.122594 0.284394 0.514835 O\n0.514835 0.122594 0.284394 O\n",
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{
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691608 -2.929950 0.000000\n1.691608 2.929950 0.000000\n0.000000 0.000000 38.498971\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.420584 Te\n0.333333 0.666667 0.518738 Te\n0.000000 0.000000 0.093923 Mo\n0.333333 0.666667 0.281759 Mo\n0.000000 0.000000 0.469640 W\n0.333333 0.666667 0.657556 W\n0.000000 0.000000 0.324768 Se\n0.000000 0.000000 0.700692 Se\n0.333333 0.666667 0.050955 Se\n0.333333 0.666667 0.136924 Se\n0.000000 0.000000 0.238813 Se\n0.000000 0.000000 0.614395 Se\n",
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{
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{
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{
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"created_at": "2022-09-04T14:40:36.486932Z",
"structure_string": "Co4 As4 O14\n1.0\n-0.890912 5.131335 3.871637\n-3.981536 -5.132159 2.133289\n4.766778 -0.041807 4.900836\nCo As O\n4 4 14\ndirect\n0.751585 0.064085 0.562913 Co\n0.748336 0.438336 0.937642 Co\n0.251229 0.562249 0.063310 Co\n0.247757 0.939577 0.439111 Co\n0.729812 0.954575 0.044677 As\n0.193524 0.445591 0.559172 As\n0.767872 0.545714 0.455213 As\n0.305513 0.054259 0.941386 As\n0.474544 0.451674 0.555263 O\n0.023483 0.033412 0.938853 O\n0.245719 0.620137 0.382935 O\n0.680049 0.107432 0.894845 O\n0.260204 0.882541 0.118255 O\n0.823808 0.397006 0.604934 O\n0.624956 0.696127 0.980087 O\n0.110047 0.183054 0.481301 O\n0.635795 0.025329 0.302043 O\n0.107369 0.523068 0.820999 O\n0.866887 0.478259 0.197477 O\n0.394875 0.977343 0.679562 O\n0.870576 0.804139 0.519199 O\n0.386056 0.316092 0.020822 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.670565683830856,
"density_atomic": 0.08148286856089297,
"volume": 269.99540380146505,
"volume_molar": 7.390683301115735,
"formula_full": "Co4 As4 O14",
"formula_reduced": "Co2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -150.82360918,
"energy_per_atom": -6.855618599090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.65360918,
"band_gap": 1.9878000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.212000Z",
"spacegroup": 1
},
{
"id": "mp-6687",
"created_at": "2022-09-04T14:40:36.494200Z",
"structure_string": "Ba2 Ho1 Sb1 O6\n1.0\n0.000000 4.252187 4.252187\n4.252187 0.000000 4.252187\n4.252187 4.252187 0.000000\nBa Ho Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Sb\n0.737466 0.262534 0.737466 O\n0.262534 0.262534 0.737466 O\n0.737466 0.737466 0.262534 O\n0.737466 0.262534 0.262534 O\n0.262534 0.737466 0.262534 O\n0.262534 0.737466 0.737466 O\n",
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"nelements": 4,
"elements": [
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"Ho",
"Sb",
"O"
],
"chemical_system": "Ba-Ho-O-Sb",
"density": 7.0985978264567215,
"density_atomic": 0.0650328726392083,
"volume": 153.76838811163023,
"volume_molar": 9.260148776465478,
"formula_full": "Ba2 Ho1 Sb1 O6",
"formula_reduced": "Ba2HoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -73.25121878,
"energy_per_atom": -7.325121878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.12921878,
"band_gap": 3.4155,
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"is_magnetic": false,
"total_magnetization": 0.0007888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.236000Z",
"spacegroup": 225
},
{
"id": "mp-1209849",
"created_at": "2022-09-04T14:40:36.582649Z",
"structure_string": "Nd4 P8\n1.0\n6.584013 0.000000 0.000000\n0.000000 4.026503 0.000000\n0.000000 2.734768 9.771562\nNd P\n4 8\ndirect\n0.315974 0.581089 0.641324 Nd\n0.684026 0.418911 0.358676 Nd\n0.815974 0.418911 0.858676 Nd\n0.184026 0.581089 0.141324 Nd\n0.161176 0.965129 0.836228 P\n0.838824 0.034871 0.163772 P\n0.661176 0.034871 0.663772 P\n0.338824 0.965129 0.336228 P\n0.878973 0.802293 0.546260 P\n0.121027 0.197707 0.453740 P\n0.378973 0.197707 0.953740 P\n0.621027 0.802293 0.046260 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"P"
],
"chemical_system": "Nd-P",
"density": 5.2868012762893875,
"density_atomic": 0.04632319942738433,
"volume": 259.0494643793128,
"volume_molar": 13.00026948579023,
"formula_full": "Nd4 P8",
"formula_reduced": "NdP2",
"formula_anonymous": "AB2",
"energy": -74.74401046,
"energy_per_atom": -6.228667538333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -74.74401046,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0014035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.031000Z",
"spacegroup": 14
}
]
}