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"results": [
{
"id": "mp-1110687",
"created_at": "2022-09-04T14:45:14.251388Z",
"structure_string": "Rb2 Pr1 Cu1 Cl6\n1.0\n0.000000 5.302572 5.302572\n5.302572 0.000000 5.302572\n5.302572 5.302572 0.000000\nRb Pr Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759234 0.240766 0.240766 Cl\n0.240766 0.240766 0.759234 Cl\n0.240766 0.759234 0.759234 Cl\n0.240766 0.759234 0.240766 Cl\n0.759234 0.240766 0.759234 Cl\n0.759234 0.759234 0.240766 Cl\n",
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{
"id": "mp-1228710",
"created_at": "2022-09-04T14:45:21.294025Z",
"structure_string": "Ba12 Br3 Cl2 F19\n1.0\n7.180597 -12.440759 0.000000\n7.180597 12.440759 0.000000\n0.000000 0.000000 4.398091\nBa Br Cl F\n12 3 2 19\ndirect\n0.000070 0.378673 0.000000 Ba\n0.378673 0.000070 0.000000 Ba\n0.619527 0.619527 0.000000 Ba\n0.177582 0.177582 0.000000 Ba\n0.002281 0.822766 0.000000 Ba\n0.822766 0.002281 0.000000 Ba\n0.695424 0.166932 0.500000 Ba\n0.471340 0.304338 0.500000 Ba\n0.833079 0.528757 0.500000 Ba\n0.166932 0.695424 0.500000 Ba\n0.304338 0.471340 0.500000 Ba\n0.528757 0.833079 0.500000 Ba\n0.809132 0.809132 0.500000 Br\n0.666605 0.333267 0.000000 Br\n0.333267 0.666605 0.000000 Br\n0.000070 0.190733 0.500000 Cl\n0.190733 0.000070 0.500000 Cl\n0.808869 0.184635 0.000000 F\n0.375478 0.191143 0.000000 F\n0.815712 0.624073 0.000000 F\n0.184635 0.808869 0.000000 F\n0.191143 0.375478 0.000000 F\n0.624073 0.815712 0.000000 F\n0.565638 0.000068 0.000000 F\n0.434004 0.434004 0.000000 F\n0.000068 0.565638 0.000000 F\n0.000284 0.000284 0.000000 F\n0.722722 0.000291 0.500000 F\n0.277025 0.277025 0.500000 F\n0.000291 0.722722 0.500000 F\n0.875621 0.366402 0.500000 F\n0.490855 0.124387 0.500000 F\n0.633338 0.508777 0.500000 F\n0.366402 0.875621 0.500000 F\n0.124387 0.490855 0.500000 F\n0.508777 0.633338 0.500000 F\n",
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"volume": 785.7812055584388,
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"formula_full": "Ba12 Br3 Cl2 F19",
"formula_reduced": "Ba12Br3Cl2F19",
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"energy": -207.1567922,
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"spacegroup": 38
},
{
"id": "mp-1028123",
"created_at": "2022-09-04T14:45:14.254063Z",
"structure_string": "Li1 Mg14 Mn1\n1.0\n6.264144 -0.056252 0.000000\n-3.180787 5.509285 0.000000\n0.000000 0.000000 9.950205\nLi Mg Mn\n1 14 1\ndirect\n0.166295 0.833147 0.125000 Li\n0.170075 0.335037 0.625000 Mg\n0.173037 0.836518 0.625000 Mg\n0.675062 0.339673 0.125000 Mg\n0.665295 0.329567 0.625000 Mg\n0.675062 0.835388 0.125000 Mg\n0.665295 0.835728 0.625000 Mg\n0.321802 0.167842 0.355325 Mg\n0.321802 0.167842 0.894675 Mg\n0.321802 0.653961 0.355325 Mg\n0.321802 0.653961 0.894675 Mg\n0.843149 0.171575 0.361758 Mg\n0.843149 0.171575 0.888242 Mg\n0.832565 0.666283 0.374876 Mg\n0.832565 0.666283 0.875124 Mg\n0.171243 0.335621 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.9548103991639303,
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"volume": 341.6107260857583,
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"formula_full": "Li1 Mg14 Mn1",
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{
"id": "mp-557302",
"created_at": "2022-09-04T14:45:14.254029Z",
"structure_string": "S8 N4 O4\n1.0\n4.493515 0.000000 0.000000\n-1.904920 7.938842 0.000000\n-0.495589 -3.623747 10.183106\nS N O\n8 4 4\ndirect\n0.269893 0.984736 0.648467 S\n0.998680 0.189831 0.276436 S\n0.001320 0.810169 0.723564 S\n0.720305 0.654517 0.319329 S\n0.107894 0.746448 0.963655 S\n0.892106 0.253552 0.036345 S\n0.279695 0.345483 0.680671 S\n0.730107 0.015264 0.351533 S\n0.205284 0.849659 0.867739 N\n0.163303 0.173435 0.715037 N\n0.836697 0.826565 0.284963 N\n0.794716 0.150341 0.132261 N\n0.816019 0.604250 0.924987 O\n0.504549 0.656661 0.418205 O\n0.183981 0.395750 0.075013 O\n0.495451 0.343339 0.581795 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "S8 N4 O4",
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"spacegroup": 2
},
{
"id": "mp-560386",
"created_at": "2022-09-04T14:45:14.261109Z",
"structure_string": "In4 Ag4 Ge2 S12\n1.0\n3.694741 6.213633 0.000000\n-3.694741 6.213633 0.000000\n0.000000 4.157740 11.695499\nIn Ag Ge S\n4 4 2 12\ndirect\n0.677606 0.492593 0.560394 In\n0.825764 0.702756 0.754624 In\n0.702756 0.825764 0.254624 In\n0.492593 0.677606 0.060394 In\n0.187093 0.018292 0.757163 Ag\n0.191095 0.609561 0.412020 Ag\n0.609561 0.191095 0.912020 Ag\n0.018292 0.187093 0.257163 Ag\n0.062836 0.599378 0.999310 Ge\n0.599378 0.062836 0.499310 Ge\n0.486185 0.933975 0.872008 S\n0.402806 0.881228 0.554708 S\n0.829600 0.357606 0.741671 S\n0.156728 0.650792 0.810112 S\n0.403969 0.361175 0.574541 S\n0.361175 0.403969 0.074541 S\n0.881228 0.402806 0.054708 S\n0.650792 0.156728 0.310112 S\n0.357606 0.829600 0.241671 S\n0.933975 0.486185 0.372008 S\n0.913344 0.896617 0.556250 S\n0.896617 0.913344 0.056250 S\n",
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"formula_full": "In4 Ag4 Ge2 S12",
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{
"id": "mp-1212273",
"created_at": "2022-09-04T14:45:18.938992Z",
"structure_string": "Os1 S6 Cl24\n1.0\n11.653370 6.010670 0.000000\n-11.653370 6.010670 0.000000\n0.000000 3.550503 14.996817\nOs S Cl\n1 6 24\ndirect\n0.000000 0.000000 0.000000 Os\n0.944580 0.944580 0.151528 S\n0.055420 0.055420 0.848472 S\n0.987381 0.174246 0.003064 S\n0.012619 0.825754 0.996936 S\n0.174246 0.987381 0.003064 S\n0.825754 0.012619 0.996936 S\n0.201737 0.744780 0.068023 Cl\n0.798263 0.255220 0.931977 Cl\n0.711632 0.076801 0.254364 Cl\n0.255220 0.798263 0.931977 Cl\n0.288368 0.923199 0.745636 Cl\n0.744780 0.201737 0.068023 Cl\n0.996212 0.177302 0.785283 Cl\n0.923199 0.288368 0.745636 Cl\n0.003788 0.822698 0.214717 Cl\n0.076801 0.711632 0.254364 Cl\n0.822698 0.003788 0.214717 Cl\n0.177302 0.996212 0.785283 Cl\n0.461466 0.547140 0.257602 Cl\n0.538534 0.452860 0.742398 Cl\n0.511131 0.208310 0.447909 Cl\n0.452860 0.538534 0.742398 Cl\n0.488869 0.791690 0.552091 Cl\n0.547140 0.461466 0.257602 Cl\n0.241277 0.428413 0.545321 Cl\n0.791690 0.488869 0.552091 Cl\n0.758723 0.571587 0.454679 Cl\n0.208310 0.511131 0.447909 Cl\n0.571587 0.758723 0.454679 Cl\n0.428413 0.241277 0.545321 Cl\n",
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{
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"structure_string": "Ag1 Br1\n1.0\n0.000000 3.164857 3.164857\n3.164857 0.000000 3.164857\n3.164857 3.164857 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.750000 0.750000 Br\n",
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{
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"structure_string": "La8 Ga4 N12\n1.0\n5.489670 2.871194 0.000000\n-5.489670 2.871194 0.000000\n0.000000 0.744510 11.985925\nLa Ga N\n8 4 12\ndirect\n0.967170 0.553290 0.849255 La\n0.446710 0.032830 0.650745 La\n0.656040 0.867599 0.925257 La\n0.132401 0.343960 0.574743 La\n0.032830 0.446710 0.150745 La\n0.867599 0.656040 0.425257 La\n0.553290 0.967170 0.349255 La\n0.343960 0.132401 0.074743 La\n0.731507 0.728179 0.662458 Ga\n0.271821 0.268493 0.837542 Ga\n0.728179 0.731507 0.162458 Ga\n0.268493 0.271821 0.337542 Ga\n0.118072 0.319144 0.972987 N\n0.991572 0.008428 0.250000 N\n0.008428 0.991572 0.750000 N\n0.399564 0.600436 0.750000 N\n0.600436 0.399564 0.250000 N\n0.680856 0.881928 0.527013 N\n0.881928 0.680856 0.027013 N\n0.147350 0.504702 0.370422 N\n0.504702 0.147350 0.870422 N\n0.852650 0.495298 0.629578 N\n0.319144 0.118072 0.472987 N\n0.495298 0.852650 0.129578 N\n",
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{
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"structure_string": "Li1 Y2 Rh1\n1.0\n0.000000 3.506654 3.506654\n3.506654 0.000000 3.506654\n3.506655 3.506654 0.000000\nLi Y Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
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"structure_string": "Ba8 Lu3 Pt4 O18\n1.0\n8.393769 0.000000 0.000000\n0.000000 8.393769 0.000000\n0.000000 0.000000 8.393769\nBa Lu Pt O\n8 3 4 18\ndirect\n0.238039 0.238039 0.238039 Ba\n0.761961 0.761961 0.761961 Ba\n0.761961 0.761961 0.238039 Ba\n0.761961 0.238039 0.761961 Ba\n0.238039 0.238039 0.761961 Ba\n0.238039 0.761961 0.238039 Ba\n0.238039 0.761961 0.761961 Ba\n0.761961 0.238039 0.238039 Ba\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.241617 0.000000 0.000000 O\n0.758383 0.000000 0.000000 O\n0.000000 0.241617 0.000000 O\n0.000000 0.758383 0.000000 O\n0.000000 0.000000 0.241617 O\n0.000000 0.000000 0.758383 O\n0.258754 0.500000 0.000000 O\n0.741246 0.500000 0.000000 O\n0.000000 0.258754 0.500000 O\n0.500000 0.258754 0.000000 O\n0.000000 0.741246 0.500000 O\n0.500000 0.741246 0.000000 O\n0.500000 0.000000 0.258754 O\n0.258754 0.000000 0.500000 O\n0.500000 0.000000 0.741246 O\n0.741246 0.000000 0.500000 O\n0.000000 0.500000 0.258754 O\n0.000000 0.500000 0.741246 O\n",
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"elements": [
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],
"chemical_system": "Ba-Lu-O-Pt",
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"volume_molar": 10.792150715024631,
"formula_full": "Ba8 Lu3 Pt4 O18",
"formula_reduced": "Ba8Lu3(Pt2O9)2",
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"updated_at": "2021-11-28T01:37:55.005000Z",
"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:45:21.639955Z",
"structure_string": "Ge9 Sb10 Te24\n1.0\n6.142964 0.000000 0.000000\n-0.038322 6.196284 0.000000\n-0.346333 -0.690232 37.136330\nGe Sb Te\n9 10 24\ndirect\n0.538275 0.457496 0.912941 Ge\n0.565083 0.459209 0.744508 Ge\n0.528672 0.470556 0.584159 Ge\n0.527149 0.472483 0.085169 Ge\n0.008106 0.523922 0.825592 Ge\n0.021757 0.959825 0.419209 Ge\n0.003591 0.980739 0.592532 Ge\n0.020974 0.959519 0.251495 Ge\n0.009323 0.967728 0.080574 Ge\n0.996445 0.489563 0.505891 Sb\n0.973343 0.488788 0.341980 Sb\n0.988762 0.490182 0.174763 Sb\n0.994886 0.489231 0.991313 Sb\n0.475610 0.972833 0.839069 Sb\n0.495146 0.978435 0.503310 Sb\n0.482722 0.951523 0.674037 Sb\n0.490351 0.964836 0.341947 Sb\n0.493265 0.983520 0.176574 Sb\n0.501146 0.985473 0.000009 Sb\n0.993536 0.992476 0.002610 Te\n0.012565 0.992870 0.831293 Te\n0.002716 0.008043 0.663777 Te\n0.994834 0.996653 0.332584 Te\n0.495027 0.492852 0.998995 Te\n0.506800 0.496048 0.832806 Te\n0.494585 0.490388 0.498590 Te\n0.506445 0.491543 0.664962 Te\n0.492442 0.498310 0.328073 Te\n0.492899 0.491869 0.163398 Te\n0.006428 0.502385 0.753564 Te\n0.992601 0.500891 0.916375 Te\n0.999419 0.500269 0.583208 Te\n0.000625 0.510838 0.417501 Te\n0.006027 0.512568 0.250763 Te\n0.990403 0.508854 0.084146 Te\n0.483678 0.006563 0.917689 Te\n0.484224 0.010865 0.749421 Te\n0.504546 0.006719 0.582141 Te\n0.488461 0.012744 0.417755 Te\n0.490386 0.010835 0.251382 Te\n0.494746 0.003671 0.082010 Te\n0.997602 0.988969 0.497881 Te\n0.992400 0.995920 0.167670 Te\n",
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],
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"volume": 1413.5405369032878,
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"formula_full": "Ge9 Sb10 Te24",
"formula_reduced": "Ge9(Sb5Te12)2",
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"updated_at": "2021-11-28T01:36:59.438000Z",
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}
]
}