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{
"id": "mp-18471",
"created_at": "2022-09-04T14:41:13.674270Z",
"structure_string": "Sr8 U4 O20\n1.0\n5.725601 0.000000 0.000000\n0.000000 8.165644 0.000000\n0.000000 3.815542 11.404602\nSr U O\n8 4 20\ndirect\n0.933939 0.155905 0.681047 Sr\n0.433939 0.844095 0.818953 Sr\n0.066061 0.844095 0.318953 Sr\n0.566061 0.155905 0.181047 Sr\n0.500246 0.340554 0.861213 Sr\n0.000246 0.659446 0.638787 Sr\n0.499754 0.659446 0.138787 Sr\n0.999754 0.340554 0.361213 Sr\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.652265 0.250819 0.501164 O\n0.152265 0.749181 0.998836 O\n0.347735 0.749181 0.498836 O\n0.847735 0.250819 0.001164 O\n0.756470 0.018781 0.377955 O\n0.256470 0.981219 0.122045 O\n0.243530 0.981219 0.622045 O\n0.743530 0.018781 0.877955 O\n0.797780 0.604873 0.424952 O\n0.297780 0.395127 0.075048 O\n0.202220 0.395127 0.575048 O\n0.702220 0.604873 0.924952 O\n0.669719 0.446110 0.664239 O\n0.169719 0.553890 0.835761 O\n0.330281 0.553890 0.335761 O\n0.830281 0.446110 0.164239 O\n0.711176 0.891693 0.640584 O\n0.211176 0.108307 0.859416 O\n0.288824 0.108307 0.359416 O\n0.788824 0.891693 0.140584 O\n",
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],
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"volume": 533.20186006922,
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"formula_full": "Sr8 U4 O20",
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"spacegroup": 14
},
{
"id": "mp-1191092",
"created_at": "2022-09-04T14:41:24.356634Z",
"structure_string": "Ba4 Na2 Cu6 S10\n1.0\n2.780074 8.345363 0.000000\n-2.780074 8.345363 0.000000\n0.000000 1.552171 10.353358\nBa Na Cu S\n4 2 6 10\ndirect\n0.763643 0.763643 0.698153 Ba\n0.236357 0.236357 0.301847 Ba\n0.457707 0.457707 0.709639 Ba\n0.542293 0.542293 0.290361 Ba\n0.105782 0.105782 0.763950 Na\n0.894218 0.894218 0.236050 Na\n0.762585 0.237415 0.000000 Cu\n0.237415 0.762585 0.000000 Cu\n0.925238 0.412685 0.009627 Cu\n0.412685 0.925238 0.009627 Cu\n0.074762 0.587315 0.990373 Cu\n0.587315 0.074762 0.990373 Cu\n0.433174 0.814907 0.530416 S\n0.814907 0.433174 0.530416 S\n0.566826 0.185093 0.469584 S\n0.185093 0.566826 0.469584 S\n0.597528 0.597528 0.879685 S\n0.402472 0.402472 0.120315 S\n0.070107 0.070107 0.147531 S\n0.929893 0.929893 0.852469 S\n0.261173 0.261173 0.853823 S\n0.738827 0.738827 0.146177 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Ba-Cu-Na-S",
"density": 4.483815716208886,
"density_atomic": 0.04579413558485896,
"volume": 480.41085870553957,
"volume_molar": 13.150462789805594,
"formula_full": "Ba4 Na2 Cu6 S10",
"formula_reduced": "Ba2NaCu3S5",
"formula_anonymous": "AB2C3D5",
"energy": -103.14448097,
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"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 12
},
{
"id": "mp-1199836",
"created_at": "2022-09-04T14:41:13.575318Z",
"structure_string": "Na4 Ga8 P8 O36\n1.0\n9.122811 0.000000 0.000000\n0.000000 9.067200 0.000000\n0.000000 5.101081 8.523310\nNa Ga P O\n4 8 8 36\ndirect\n0.620546 0.707314 0.021059 Na\n0.879454 0.707314 0.521059 Na\n0.379454 0.292686 0.978941 Na\n0.120546 0.292686 0.478941 Na\n0.913307 0.972586 0.879318 Ga\n0.586693 0.972586 0.379318 Ga\n0.086693 0.027414 0.120682 Ga\n0.413307 0.027414 0.620682 Ga\n0.732862 0.337733 0.430137 Ga\n0.767138 0.337733 0.930137 Ga\n0.267138 0.662267 0.569863 Ga\n0.232862 0.662267 0.069863 Ga\n0.887456 0.168909 0.269261 P\n0.612544 0.168909 0.769261 P\n0.112544 0.831091 0.730739 P\n0.387456 0.831091 0.230739 P\n0.452679 0.337204 0.266720 P\n0.047321 0.337204 0.766720 P\n0.547321 0.662796 0.733280 P\n0.952679 0.662796 0.233280 P\n0.110070 0.908171 0.989353 O\n0.389930 0.908171 0.489353 O\n0.889930 0.091829 0.010647 O\n0.610070 0.091829 0.510647 O\n0.864129 0.747694 0.077593 O\n0.635871 0.747694 0.577593 O\n0.135871 0.252306 0.922407 O\n0.364129 0.252306 0.422407 O\n0.990738 0.203339 0.726138 O\n0.509262 0.203339 0.226138 O\n0.009262 0.796661 0.273862 O\n0.490738 0.796661 0.773862 O\n0.708842 0.005887 0.828131 O\n0.791158 0.005887 0.328131 O\n0.291158 0.994113 0.171869 O\n0.208842 0.994113 0.671869 O\n0.954571 0.873689 0.751610 O\n0.545429 0.873689 0.251610 O\n0.045429 0.126311 0.248390 O\n0.454571 0.126311 0.748390 O\n0.890275 0.227022 0.392761 O\n0.609725 0.227022 0.892761 O\n0.109725 0.772978 0.607239 O\n0.390275 0.772978 0.107239 O\n0.853750 0.538888 0.372469 O\n0.646250 0.538888 0.872469 O\n0.146250 0.461112 0.627531 O\n0.353750 0.461112 0.127531 O\n0.677970 0.322138 0.616466 O\n0.822030 0.322138 0.116466 O\n0.322030 0.677862 0.383534 O\n0.177970 0.677862 0.883534 O\n0.585549 0.441671 0.276213 O\n0.914451 0.441671 0.776213 O\n0.414451 0.558329 0.723787 O\n0.085549 0.558329 0.223787 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Ga",
"P",
"O"
],
"chemical_system": "Ga-Na-O-P",
"density": 3.47050353757599,
"density_atomic": 0.07942877593845267,
"volume": 705.0341559259704,
"volume_molar": 7.581812370703538,
"formula_full": "Na4 Ga8 P8 O36",
"formula_reduced": "NaGa2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -386.53838042,
"energy_per_atom": -6.9024710789285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.375000Z",
"spacegroup": 14
},
{
"id": "mp-15842",
"created_at": "2022-09-04T14:41:22.579422Z",
"structure_string": "Nb2 Co12 P7\n1.0\n4.420823 -7.657090 0.000000\n4.420823 7.657090 0.000000\n0.000000 0.000000 3.528475\nNb Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.000000 Nb\n0.117427 0.835331 0.000000 Co\n0.390325 0.439881 0.500000 Co\n0.717904 0.882573 0.000000 Co\n0.560119 0.950444 0.500000 Co\n0.212270 0.087056 0.500000 Co\n0.874786 0.787730 0.500000 Co\n0.912944 0.125214 0.500000 Co\n0.935433 0.375220 0.000000 Co\n0.624780 0.560213 0.000000 Co\n0.439787 0.064567 0.000000 Co\n0.049556 0.609675 0.500000 Co\n0.164669 0.282096 0.000000 Co\n0.000000 0.000000 0.000000 P\n0.593158 0.713138 0.500000 P\n0.709236 0.121201 0.000000 P\n0.878799 0.588035 0.000000 P\n0.411965 0.290764 0.000000 P\n0.286862 0.880020 0.500000 P\n0.119980 0.406842 0.500000 P\n",
"nsites": 21,
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"elements": [
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"Co",
"P"
],
"chemical_system": "Co-Nb-P",
"density": 7.714728277965091,
"density_atomic": 0.08790941207292081,
"volume": 238.88227101985976,
"volume_molar": 6.850393624524115,
"formula_full": "Nb2 Co12 P7",
"formula_reduced": "Nb2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -156.99370868,
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"updated_at": "2021-11-28T01:35:29.115000Z",
"spacegroup": 174
},
{
"id": "mp-556411",
"created_at": "2022-09-04T14:41:24.357375Z",
"structure_string": "Ca1 Bi2 C2 O8\n1.0\n-1.690441 2.297925 11.107143\n1.690441 -2.297925 11.107143\n1.690441 2.297925 -11.107143\nCa Bi C O\n1 2 2 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.309207 0.309207 0.000000 Bi\n0.690793 0.690793 0.000000 Bi\n0.908530 0.908530 0.000000 C\n0.091470 0.091470 0.000000 C\n0.753790 0.253790 0.500000 O\n0.180027 0.936210 0.243817 O\n0.151101 0.151101 0.000000 O\n0.307608 0.063790 0.243817 O\n0.692392 0.936210 0.756183 O\n0.819973 0.063790 0.756183 O\n0.246210 0.746210 0.500000 O\n0.848899 0.848899 0.000000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Ca-O",
"density": 5.869757386172162,
"density_atomic": 0.0753260388883245,
"volume": 172.58308271424312,
"volume_molar": 7.994766283845345,
"formula_full": "Ca1 Bi2 C2 O8",
"formula_reduced": "CaBi2(CO4)2",
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"energy": -93.16412733,
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"updated_at": "2021-11-28T01:35:25.822000Z",
"spacegroup": 71
},
{
"id": "mp-1190807",
"created_at": "2022-09-04T14:41:22.583521Z",
"structure_string": "Nd6 Mn2 Ga2 S14\n1.0\n5.040700 -8.730748 0.000000\n5.040700 8.730748 0.000000\n0.000000 0.000000 6.062967\nNd Mn Ga S\n6 2 2 14\ndirect\n0.765567 0.140203 0.248486 Nd\n0.374636 0.234433 0.248486 Nd\n0.859797 0.625364 0.248486 Nd\n0.234433 0.859797 0.748486 Nd\n0.625364 0.765567 0.748486 Nd\n0.140203 0.374636 0.748486 Nd\n0.000000 0.000000 0.023827 Mn\n0.000000 0.000000 0.523827 Mn\n0.666667 0.333333 0.670900 Ga\n0.333333 0.666667 0.170900 Ga\n0.852212 0.090266 0.785481 S\n0.238055 0.147788 0.785481 S\n0.909734 0.761945 0.785481 S\n0.147788 0.909734 0.285481 S\n0.761945 0.852212 0.285481 S\n0.090266 0.238055 0.285481 S\n0.903564 0.419860 0.516543 S\n0.516296 0.096436 0.516543 S\n0.580140 0.483704 0.516543 S\n0.096436 0.580140 0.016543 S\n0.483704 0.903564 0.016543 S\n0.419860 0.516296 0.016543 S\n0.666667 0.333333 0.041779 S\n0.333333 0.666667 0.541779 S\n",
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"formula_full": "Nd6 Mn2 Ga2 S14",
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"updated_at": "2021-11-28T01:35:29.164000Z",
"spacegroup": 173
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{
"id": "mp-3996",
"created_at": "2022-09-04T14:41:24.365394Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.555987 -4.427099 0.000000\n2.555987 4.427099 0.000000\n0.000000 0.000000 11.645066\nGa As O\n3 3 12\ndirect\n0.454849 0.000000 0.333333 Ga\n0.000000 0.454849 0.666667 Ga\n0.545151 0.545151 0.000000 Ga\n0.454056 0.000000 0.833333 As\n0.000000 0.454056 0.166667 As\n0.545944 0.545944 0.500000 As\n0.292478 0.399404 0.127095 O\n0.600596 0.893074 0.460428 O\n0.106926 0.707522 0.793762 O\n0.893074 0.600596 0.539572 O\n0.707522 0.106926 0.206238 O\n0.399404 0.292478 0.872905 O\n0.397022 0.311453 0.383207 O\n0.688547 0.085569 0.716540 O\n0.914431 0.602978 0.049874 O\n0.085569 0.688547 0.283460 O\n0.602978 0.914431 0.950126 O\n0.311453 0.397022 0.616793 O\n",
"nsites": 18,
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"elements": [
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"density": 3.9438708179884796,
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"volume": 263.5419921421847,
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"formula_full": "Ga3 As3 O12",
"formula_reduced": "GaAsO4",
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"spacegroup": 152
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{
"id": "mp-555271",
"created_at": "2022-09-04T14:41:25.429253Z",
"structure_string": "Ba4 Zn4 Cl2 F14\n1.0\n5.890180 0.000000 0.000000\n0.000000 7.831345 0.000000\n0.000000 2.619879 8.671924\nBa Zn Cl F\n4 4 2 14\ndirect\n0.750000 0.332473 0.412626 Ba\n0.250000 0.696209 0.074380 Ba\n0.750000 0.303791 0.925620 Ba\n0.250000 0.667527 0.587374 Ba\n0.250000 0.182351 0.174582 Zn\n0.750000 0.827289 0.266095 Zn\n0.750000 0.817649 0.825418 Zn\n0.250000 0.172711 0.733905 Zn\n0.250000 0.117919 0.470270 Cl\n0.750000 0.882081 0.529730 Cl\n0.998620 0.005069 0.171697 F\n0.497927 0.361584 0.654509 F\n0.250000 0.253942 0.933742 F\n0.501380 0.005069 0.171697 F\n0.750000 0.746058 0.066258 F\n0.001380 0.994931 0.828303 F\n0.002073 0.361584 0.654509 F\n0.493221 0.370503 0.160748 F\n0.502073 0.638416 0.345491 F\n0.997927 0.638416 0.345491 F\n0.506779 0.629497 0.839252 F\n0.006779 0.370503 0.160748 F\n0.993221 0.629497 0.839252 F\n0.498620 0.994931 0.828303 F\n",
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"elements": [
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"density_atomic": 0.05999718236680144,
"volume": 400.01878510348257,
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"formula_full": "Ba4 Zn4 Cl2 F14",
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"formula_anonymous": "AB2C2D7",
"energy": -121.3506752,
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},
{
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{
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{
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}