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{
"id": "mp-850920",
"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
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"formula_full": "Li2 Mn8 B8 O24",
"formula_reduced": "LiMn4(BO3)4",
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"updated_at": "2021-11-28T01:40:04.290000Z",
"spacegroup": 2
},
{
"id": "mp-1043166",
"created_at": "2022-09-04T14:48:14.780268Z",
"structure_string": "Zn2 Ni2 Ge4 O12\n1.0\n5.157264 -0.125367 1.007812\n1.197497 6.573995 0.614760\n-0.156444 -0.082489 6.707233\nZn Ni Ge O\n2 2 4 12\ndirect\n0.749870 0.262723 0.736969 Zn\n0.250113 0.737153 0.262763 Zn\n0.249655 0.092891 0.907457 Ni\n0.750123 0.907361 0.093027 Ni\n0.779102 0.392535 0.206666 Ge\n0.720820 0.793242 0.607502 Ge\n0.220746 0.607477 0.793203 Ge\n0.279106 0.206681 0.392517 Ge\n0.577466 0.292880 0.425467 O\n0.922468 0.574521 0.707066 O\n0.422560 0.707100 0.574479 O\n0.077469 0.425426 0.292906 O\n0.115881 0.136760 0.628895 O\n0.384187 0.371383 0.863127 O\n0.884398 0.863197 0.371327 O\n0.616042 0.628785 0.136770 O\n0.867482 0.201722 0.027801 O\n0.632377 0.971980 0.798309 O\n0.132485 0.798331 0.971959 O\n0.367651 0.027851 0.201791 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ge-Ni-O-Zn",
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"density_atomic": 0.08710105731551238,
"volume": 229.61833778380637,
"volume_molar": 6.913969756056542,
"formula_full": "Zn2 Ni2 Ge4 O12",
"formula_reduced": "ZnNi(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -129.43528311,
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"updated_at": "2021-11-28T01:40:04.240000Z",
"spacegroup": 15
},
{
"id": "mp-1102900",
"created_at": "2022-09-04T14:48:16.292972Z",
"structure_string": "Ag8 S4\n1.0\n4.553498 0.000000 -0.088023\n0.000000 7.021124 0.000000\n0.416492 0.000000 8.289812\nAg S\n8 4\ndirect\n0.744262 0.539734 0.231205 Ag\n0.244262 0.960266 0.731205 Ag\n0.255738 0.460266 0.768795 Ag\n0.755738 0.039734 0.268795 Ag\n0.231660 0.823727 0.071263 Ag\n0.731660 0.676273 0.571263 Ag\n0.768340 0.176273 0.928737 Ag\n0.268340 0.323727 0.428737 Ag\n0.423557 0.784082 0.345072 S\n0.923557 0.715918 0.845072 S\n0.576443 0.215918 0.654928 S\n0.076443 0.284082 0.154928 S\n",
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"elements": [
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],
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"volume": 265.288278285437,
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"formula_full": "Ag8 S4",
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"updated_at": "2021-11-28T01:40:04.230000Z",
"spacegroup": 14
},
{
"id": "mp-758554",
"created_at": "2022-09-04T14:48:19.608992Z",
"structure_string": "Li8 Ag4 F20\n1.0\n10.008595 0.000000 0.000000\n0.000000 6.122547 0.000000\n0.000000 2.625744 7.612956\nLi Ag F\n8 4 20\ndirect\n0.729617 0.897218 0.537008 Li\n0.321143 0.615693 0.980947 Li\n0.770383 0.897218 0.037008 Li\n0.178857 0.615693 0.480947 Li\n0.821143 0.384307 0.519053 Li\n0.229617 0.102782 0.962992 Li\n0.678857 0.384307 0.019053 Li\n0.270383 0.102782 0.462992 Li\n0.989326 0.662001 0.773036 Ag\n0.510674 0.662001 0.273036 Ag\n0.489326 0.337999 0.726964 Ag\n0.010674 0.337999 0.226964 Ag\n0.878682 0.881807 0.846761 F\n0.150494 0.873599 0.538363 F\n0.127630 0.680437 0.944750 F\n0.621318 0.881807 0.346761 F\n0.586612 0.577666 0.793248 F\n0.838866 0.624373 0.622155 F\n0.349506 0.873599 0.038363 F\n0.372370 0.680437 0.444750 F\n0.338866 0.375627 0.877845 F\n0.086612 0.422334 0.706752 F\n0.913388 0.577666 0.293248 F\n0.661134 0.624373 0.122155 F\n0.627630 0.319563 0.555250 F\n0.650494 0.126401 0.961637 F\n0.161134 0.375627 0.377845 F\n0.413388 0.422334 0.206752 F\n0.378682 0.118193 0.653239 F\n0.872370 0.319563 0.055250 F\n0.849506 0.126401 0.461637 F\n0.121318 0.118193 0.153239 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ag-F-Li",
"density": 3.085986592743109,
"density_atomic": 0.06859483489416428,
"volume": 466.5074279918182,
"volume_molar": 8.779291865475917,
"formula_full": "Li8 Ag4 F20",
"formula_reduced": "Li2AgF5",
"formula_anonymous": "AB2C5",
"energy": -135.53778242,
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"updated_at": "2021-11-28T01:40:04.224000Z",
"spacegroup": 14
},
{
"id": "mp-1188087",
"created_at": "2022-09-04T14:48:16.475853Z",
"structure_string": "Pt2 S2 N8 O8\n1.0\n7.085349 0.000000 0.000000\n0.000000 7.085349 0.000000\n-3.542674 -3.542674 7.337857\nPt S N O\n2 2 8 8\ndirect\n0.250000 0.750000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.750000 0.250000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.435732 0.564268 0.500000 N\n0.064268 0.935732 0.500000 N\n0.185732 0.814268 0.000000 N\n0.814268 0.185732 0.000000 N\n0.064268 0.564268 0.500000 N\n0.435732 0.935732 0.500000 N\n0.814268 0.814268 0.000000 N\n0.185732 0.185732 0.000000 N\n0.857774 0.188989 0.377978 O\n0.520203 0.188989 0.377978 O\n0.729797 0.561011 0.122022 O\n0.392226 0.561011 0.122022 O\n0.811011 0.142226 0.622022 O\n0.811011 0.479797 0.622022 O\n0.438989 0.270203 0.877978 O\n0.438989 0.607774 0.877978 O\n",
"nsites": 20,
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"elements": [
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"N",
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],
"chemical_system": "N-O-Pt-S",
"density": 3.1299240405939988,
"density_atomic": 0.054292302195613984,
"volume": 368.37634786494107,
"volume_molar": 11.092071097487002,
"formula_full": "Pt2 S2 N8 O8",
"formula_reduced": "PtS(NO)4",
"formula_anonymous": "ABC4D4",
"energy": -104.33624083,
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"updated_at": "2021-11-28T01:40:04.199000Z",
"spacegroup": 141
},
{
"id": "mp-1186895",
"created_at": "2022-09-04T14:48:15.616280Z",
"structure_string": "Re3 H1\n1.0\n0.000000 2.995851 2.995851\n2.995851 0.000000 2.995851\n2.995851 2.995851 0.000000\nRe H\n3 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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"density": 17.280592839870263,
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"updated_at": "2021-11-28T01:40:04.153000Z",
"spacegroup": 225
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{
"id": "mp-1094639",
"created_at": "2022-09-04T14:48:15.352061Z",
"structure_string": "Mg1 Ga5\n1.0\n1.596159 -7.124899 0.000000\n1.596159 7.124899 0.000000\n0.000000 0.000000 5.005344\nMg Ga\n1 5\ndirect\n0.778672 0.221328 0.500000 Mg\n0.999535 0.000465 0.000000 Ga\n0.334514 0.665486 0.000000 Ga\n0.664770 0.335230 0.000000 Ga\n0.108312 0.891688 0.500000 Ga\n0.447530 0.552470 0.500000 Ga\n",
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"volume": 113.84626560654353,
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"formula_full": "Mg1 Ga5",
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{
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"created_at": "2022-09-04T14:48:14.180999Z",
"structure_string": "Ba2 Sr2 Nd2 Nb2 O12\n1.0\n6.042649 -0.006292 0.018720\n-0.002782 6.093176 -0.019529\n0.031029 -0.023581 8.566325\nBa Sr Nd Nb O\n2 2 2 2 12\ndirect\n0.994903 0.026658 0.250544 Ba\n0.005097 0.973342 0.749456 Ba\n0.509278 0.534792 0.252376 Sr\n0.490722 0.465208 0.747624 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.198267 0.236368 0.961615 O\n0.310538 0.729397 0.549116 O\n0.801733 0.763632 0.038385 O\n0.689462 0.270603 0.450884 O\n0.263780 0.696573 0.950034 O\n0.232971 0.195696 0.527614 O\n0.736220 0.303427 0.049966 O\n0.767029 0.804304 0.472386 O\n0.432694 0.956336 0.269919 O\n0.089009 0.496049 0.230097 O\n0.567306 0.043664 0.730081 O\n0.910991 0.503951 0.769903 O\n",
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{
"id": "mp-1226906",
"created_at": "2022-09-04T14:48:19.393820Z",
"structure_string": "Ce2 Fe3 Rh1\n1.0\n4.654634 -2.491784 0.000000\n4.654634 2.491784 0.000000\n3.320697 0.000000 4.104580\nCe Fe Rh\n2 3 1\ndirect\n0.121424 0.121424 0.121424 Ce\n0.878576 0.878576 0.878576 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 6,
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{
"id": "mp-757915",
"created_at": "2022-09-04T14:48:15.611769Z",
"structure_string": "Li2 Ag2 F6\n1.0\n5.425193 -0.020028 -0.003580\n0.396397 -3.577869 -4.425048\n2.570086 1.888200 -4.438569\nLi Ag F\n2 2 6\ndirect\n0.374957 0.064117 0.284525 Li\n0.624955 0.935709 0.715620 Li\n0.161723 0.458303 0.695706 Ag\n0.838242 0.541593 0.304362 Ag\n0.061645 0.247720 0.495008 F\n0.591511 0.795515 0.134654 F\n0.297153 0.761889 0.756002 F\n0.702855 0.238255 0.243861 F\n0.408556 0.204569 0.865330 F\n0.938403 0.752330 0.504932 F\n",
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{
"id": "mp-1221584",
"created_at": "2022-09-04T14:48:14.970274Z",
"structure_string": "Mn2 V2 Sb2\n1.0\n2.234596 -3.870433 0.000000\n2.234596 3.870433 0.000000\n0.000000 0.000000 5.409862\nMn V Sb\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8463092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.049000Z",
"spacegroup": 194
},
{
"id": "mp-1226433",
"created_at": "2022-09-04T14:48:16.867156Z",
"structure_string": "Cr12 Ga4 S24\n1.0\n3.535234 -6.123205 0.000000\n3.535234 6.123205 0.000000\n0.000000 0.000000 17.320276\nCr Ga S\n12 4 24\ndirect\n0.169627 0.830373 0.209407 Cr\n0.843212 0.156788 0.539820 Cr\n0.504507 0.495493 0.871368 Cr\n0.169627 0.339254 0.209407 Cr\n0.843212 0.686424 0.539820 Cr\n0.504507 0.009014 0.871368 Cr\n0.333333 0.666667 0.040672 Cr\n0.000000 0.000000 0.383428 Cr\n0.666667 0.333333 0.714161 Cr\n0.660746 0.830373 0.209407 Cr\n0.313576 0.156788 0.539820 Cr\n0.990986 0.495493 0.871368 Cr\n0.000000 0.000000 0.999686 Ga\n0.666667 0.333333 0.335591 Ga\n0.333333 0.666667 0.664424 Ga\n0.666667 0.333333 0.082760 Ga\n0.179589 0.820411 0.955284 S\n0.846587 0.153413 0.288402 S\n0.513035 0.486965 0.621587 S\n0.179589 0.359178 0.955284 S\n0.846587 0.693173 0.288402 S\n0.513035 0.026069 0.621587 S\n0.333333 0.666667 0.801117 S\n0.000000 0.000000 0.134898 S\n0.666667 0.333333 0.468534 S\n0.640822 0.820411 0.955284 S\n0.306827 0.153413 0.288402 S\n0.973931 0.486965 0.621587 S\n0.820351 0.179649 0.795972 S\n0.486593 0.513407 0.127774 S\n0.154461 0.845539 0.460876 S\n0.820351 0.640702 0.795972 S\n0.486593 0.973185 0.127774 S\n0.154461 0.308923 0.460876 S\n0.666667 0.333333 0.949136 S\n0.333333 0.666667 0.280998 S\n0.000000 0.000000 0.616460 S\n0.359298 0.179649 0.795972 S\n0.026815 0.513407 0.127774 S\n0.691077 0.845539 0.460876 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-S",
"density": 3.7034700587009377,
"density_atomic": 0.05334309652146475,
"volume": 749.8627302954635,
"volume_molar": 11.289447281292995,
"formula_full": "Cr12 Ga4 S24",
"formula_reduced": "Cr3GaS6",
"formula_anonymous": "AB3C6",
"energy": -267.0849234,
"energy_per_atom": -6.677123085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.0129234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1831085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.040000Z",
"spacegroup": 156
}
]
}