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{
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"results": [
{
"id": "mp-1198991",
"created_at": "2022-09-04T14:48:18.351533Z",
"structure_string": "Rb6 H24 N10\n1.0\n-5.092565 5.092565 5.092565\n5.092565 -5.092565 5.092565\n5.092565 5.092565 -5.092565\nRb H N\n6 24 10\ndirect\n0.750000 0.828726 0.078726 Rb\n0.671274 0.421274 0.250000 Rb\n0.421274 0.250000 0.671274 Rb\n0.250000 0.671274 0.421274 Rb\n0.078726 0.750000 0.828726 Rb\n0.828726 0.078726 0.750000 Rb\n0.471274 0.638253 0.219090 H\n0.252183 0.280910 0.919163 H\n0.333020 0.580837 0.861747 H\n0.919163 0.252183 0.280910 H\n0.861747 0.333020 0.580837 H\n0.219090 0.471274 0.638253 H\n0.580837 0.861747 0.333020 H\n0.638253 0.219090 0.471274 H\n0.280910 0.919163 0.252183 H\n0.028726 0.247817 0.166980 H\n0.247817 0.166980 0.028726 H\n0.166980 0.028726 0.247817 H\n0.825465 0.451550 0.865767 H\n0.959698 0.634233 0.085783 H\n0.873915 0.414217 0.048450 H\n0.085783 0.959698 0.634233 H\n0.048450 0.873915 0.414217 H\n0.865767 0.825465 0.451550 H\n0.414217 0.048450 0.873915 H\n0.451550 0.865767 0.825465 H\n0.634233 0.085783 0.959698 H\n0.674535 0.540302 0.626085 H\n0.540302 0.626085 0.674535 H\n0.626085 0.674535 0.540302 H\n0.589527 0.750000 0.339527 N\n0.250000 0.160473 0.910473 N\n0.339527 0.589527 0.750000 N\n0.910473 0.250000 0.160473 N\n0.750000 0.339527 0.589527 N\n0.160473 0.910473 0.250000 N\n0.844445 0.500000 0.000000 N\n0.000000 0.844445 0.500000 N\n0.500000 0.000000 0.844445 N\n0.655555 0.655555 0.655555 N\n",
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],
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"formula_full": "Rb6 H24 N10",
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"updated_at": "2021-11-28T01:38:52.647000Z",
"spacegroup": 199
},
{
"id": "mp-984785",
"created_at": "2022-09-04T14:48:18.357793Z",
"structure_string": "Ac1 Mg3\n1.0\n0.000000 3.858436 3.858436\n3.858436 0.000000 3.858436\n3.858436 3.858436 0.000000\nAc Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"elements": [
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"density": 4.334942946952528,
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"volume": 114.88515079753199,
"volume_molar": 17.2963637334141,
"formula_full": "Ac1 Mg3",
"formula_reduced": "AcMg3",
"formula_anonymous": "AB3",
"energy": -9.13877657,
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"updated_at": "2021-11-28T01:38:59.226000Z",
"spacegroup": 225
},
{
"id": "mp-1199063",
"created_at": "2022-09-04T14:48:18.288826Z",
"structure_string": "Si28 C28\n1.0\n-1.548959 -2.682876 0.000000\n-3.097918 0.000000 0.000000\n-1.548959 -0.894292 -70.731020\nSi C\n28 28\ndirect\n0.999881 0.999881 0.000357 Si\n0.035608 0.035608 0.893177 Si\n0.071423 0.071423 0.785732 Si\n0.107214 0.107214 0.678357 Si\n0.142844 0.142844 0.571468 Si\n0.178613 0.178613 0.464162 Si\n0.214341 0.214341 0.356977 Si\n0.250109 0.250109 0.249673 Si\n0.297623 0.297623 0.107130 Si\n0.321378 0.321378 0.035866 Si\n0.345082 0.345082 0.964755 Si\n0.392805 0.392805 0.821585 Si\n0.416698 0.416698 0.749907 Si\n0.464294 0.464294 0.607118 Si\n0.488080 0.488080 0.535760 Si\n0.535775 0.535775 0.392676 Si\n0.559578 0.559578 0.321265 Si\n0.607214 0.607214 0.178358 Si\n0.642850 0.642850 0.071451 Si\n0.690325 0.690325 0.929026 Si\n0.714220 0.714220 0.857340 Si\n0.761959 0.761959 0.714124 Si\n0.785764 0.785764 0.642708 Si\n0.833329 0.833329 0.500013 Si\n0.857222 0.857222 0.428335 Si\n0.904836 0.904836 0.285492 Si\n0.928665 0.928665 0.214006 Si\n0.952426 0.952426 0.142721 Si\n0.008830 0.008830 0.973511 C\n0.044601 0.044601 0.866196 C\n0.080407 0.080407 0.758778 C\n0.116182 0.116182 0.651455 C\n0.151807 0.151807 0.544578 C\n0.187593 0.187593 0.437221 C\n0.223293 0.223293 0.330120 C\n0.259068 0.259068 0.222795 C\n0.306568 0.306568 0.080297 C\n0.330293 0.330293 0.009122 C\n0.354039 0.354039 0.937884 C\n0.401766 0.401766 0.794703 C\n0.425661 0.425661 0.723018 C\n0.473226 0.473226 0.580321 C\n0.497029 0.497029 0.508913 C\n0.544706 0.544706 0.365882 C\n0.568528 0.568528 0.294417 C\n0.616165 0.616165 0.151506 C\n0.651810 0.651810 0.044570 C\n0.699297 0.699297 0.902110 C\n0.723181 0.723181 0.830458 C\n0.770912 0.770912 0.687264 C\n0.794697 0.794697 0.615908 C\n0.842290 0.842290 0.473130 C\n0.866164 0.866164 0.401508 C\n0.913787 0.913787 0.258640 C\n0.937580 0.937580 0.187260 C\n0.961368 0.961368 0.115897 C\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.1712457985753417,
"density_atomic": 0.09525934422802694,
"volume": 587.8688380002918,
"volume_molar": 6.321837305098918,
"formula_full": "Si28 C28",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -419.93842805,
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"updated_at": "2021-11-28T01:38:49.749000Z",
"spacegroup": 160
},
{
"id": "mp-21510",
"created_at": "2022-09-04T14:48:18.289386Z",
"structure_string": "K4 Na2 In2 As4\n1.0\n-3.412132 3.434369 7.748897\n3.412132 -3.434369 7.748897\n3.412132 3.434369 -7.748897\nK Na In As\n4 2 2 4\ndirect\n0.675925 0.415291 0.739366 K\n0.824075 0.063441 0.239366 K\n0.175925 0.936559 0.760634 K\n0.324075 0.584709 0.260634 K\n0.750000 0.000000 0.750000 Na\n0.250000 0.000000 0.250000 Na\n0.250000 0.500000 0.750000 In\n0.750000 0.500000 0.250000 In\n0.398244 0.180732 0.782488 As\n0.601756 0.819268 0.217512 As\n0.101756 0.384244 0.282488 As\n0.898244 0.615756 0.717512 As\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Na",
"In",
"As"
],
"chemical_system": "As-In-K-Na",
"density": 3.3450807680461367,
"density_atomic": 0.03303760735983469,
"volume": 363.22242919409894,
"volume_molar": 18.228138298299978,
"formula_full": "K4 Na2 In2 As4",
"formula_reduced": "K2NaInAs2",
"formula_anonymous": "ABC2D2",
"energy": -37.08396491,
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"updated_at": "2021-11-28T01:39:05.771000Z",
"spacegroup": 72
},
{
"id": "mp-1186080",
"created_at": "2022-09-04T14:48:18.382331Z",
"structure_string": "Na3 Sn1\n1.0\n0.000000 3.835965 3.835965\n3.835965 0.000000 3.835965\n3.835965 3.835965 0.000000\nNa Sn\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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"density": 2.760651510083804,
"density_atomic": 0.035432850174297585,
"volume": 112.88959201203451,
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"formula_full": "Na3 Sn1",
"formula_reduced": "Na3Sn",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:53.669000Z",
"spacegroup": 225
},
{
"id": "mp-1111589",
"created_at": "2022-09-04T14:48:18.401111Z",
"structure_string": "K2 Tl1 As1 Br6\n1.0\n0.000000 5.764051 5.764051\n5.764051 0.000000 5.764051\n5.764051 5.764051 0.000000\nK Tl As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.768654 0.231346 0.231346 Br\n0.231346 0.231346 0.768654 Br\n0.231346 0.768654 0.768654 Br\n0.231346 0.768654 0.231346 Br\n0.768654 0.231346 0.768654 Br\n0.768654 0.768654 0.231346 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"As",
"Br"
],
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"density": 3.628460986852129,
"density_atomic": 0.02610877887284269,
"volume": 383.0129340289293,
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"formula_full": "K2 Tl1 As1 Br6",
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"spacegroup": 225
},
{
"id": "mp-756313",
"created_at": "2022-09-04T14:48:18.499550Z",
"structure_string": "Ca4 Pb4 I16\n1.0\n7.911144 0.000000 0.000000\n0.000000 9.355606 0.000000\n0.000000 0.610176 16.319888\nCa Pb I\n4 4 16\ndirect\n0.816698 0.686171 0.606680 Ca\n0.683302 0.686171 0.106680 Ca\n0.316698 0.313829 0.893320 Ca\n0.183302 0.313829 0.393320 Ca\n0.506244 0.856532 0.872302 Pb\n0.993756 0.856532 0.372302 Pb\n0.006244 0.143468 0.627698 Pb\n0.493756 0.143468 0.127698 Pb\n0.665793 0.940698 0.689167 I\n0.834207 0.940698 0.189167 I\n0.151586 0.824088 0.556289 I\n0.348414 0.824088 0.056289 I\n0.819761 0.680779 0.935943 I\n0.680239 0.680779 0.435943 I\n0.319703 0.593693 0.797927 I\n0.180297 0.593693 0.297927 I\n0.819703 0.406307 0.702073 I\n0.680297 0.406307 0.202073 I\n0.319761 0.319221 0.564057 I\n0.180239 0.319221 0.064057 I\n0.651586 0.175912 0.943711 I\n0.848414 0.175912 0.443711 I\n0.165793 0.059302 0.810833 I\n0.334207 0.059302 0.310833 I\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.151143594314514,
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"volume": 1207.8927856624857,
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{
"id": "mp-557656",
"created_at": "2022-09-04T14:48:18.305883Z",
"structure_string": "Rb4 Na4 Si8 O20\n1.0\n13.780821 0.000000 0.000000\n0.000000 4.943746 0.000000\n0.000000 0.137975 7.911999\nRb Na Si O\n4 4 8 20\ndirect\n0.802884 0.279939 0.784435 Rb\n0.697116 0.279939 0.284435 Rb\n0.302884 0.720061 0.715565 Rb\n0.197116 0.720061 0.215565 Rb\n0.092263 0.229800 0.961021 Na\n0.407737 0.229800 0.461021 Na\n0.907737 0.770200 0.038979 Na\n0.592263 0.770200 0.538979 Na\n0.545381 0.297244 0.789698 Si\n0.630671 0.792347 0.979323 Si\n0.130671 0.207653 0.520677 Si\n0.045381 0.702756 0.710302 Si\n0.369329 0.207653 0.020677 Si\n0.454619 0.702756 0.210302 Si\n0.954619 0.297244 0.289698 Si\n0.869329 0.792347 0.479323 Si\n0.927908 0.617566 0.332837 O\n0.065239 0.758411 0.904829 O\n0.572092 0.617566 0.832837 O\n0.111366 0.884999 0.574932 O\n0.565239 0.241589 0.595171 O\n0.072092 0.382434 0.667163 O\n0.571477 0.745581 0.162635 O\n0.928523 0.745581 0.662635 O\n0.742543 0.728243 0.999771 O\n0.888634 0.115001 0.425068 O\n0.071477 0.254419 0.337365 O\n0.427908 0.382434 0.167163 O\n0.428523 0.254419 0.837365 O\n0.611366 0.115001 0.925068 O\n0.257457 0.271757 0.000229 O\n0.434761 0.758411 0.404829 O\n0.757457 0.728243 0.499771 O\n0.934761 0.241589 0.095171 O\n0.388634 0.884999 0.074932 O\n0.242543 0.271757 0.500229 O\n",
"nsites": 36,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Na-O-Rb-Si",
"density": 3.0143485834652277,
"density_atomic": 0.0667859389193557,
"volume": 539.0356201096483,
"volume_molar": 9.017078830428302,
"formula_full": "Rb4 Na4 Si8 O20",
"formula_reduced": "RbNaSi2O5",
"formula_anonymous": "ABC2D5",
"energy": -256.20392372,
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"updated_at": "2021-11-28T01:38:44.413000Z",
"spacegroup": 14
},
{
"id": "mp-1008525",
"created_at": "2022-09-04T14:48:18.310880Z",
"structure_string": "B2 C1 N1\n1.0\n4.456971 -1.292386 0.000000\n4.456971 1.292386 0.000000\n4.082218 0.000000 2.206887\nB C N\n2 1 1\ndirect\n0.223358 0.223358 0.223358 B\n0.732349 0.732349 0.732349 B\n0.344915 0.344915 0.344915 C\n0.847877 0.847877 0.847877 N\n",
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"elements": [
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],
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"density": 3.111524574776568,
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"formula_full": "B2 C1 N1",
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"spacegroup": 160
},
{
"id": "mp-22318",
"created_at": "2022-09-04T14:48:18.314588Z",
"structure_string": "Sr2 Al4\n1.0\n-2.401093 3.951673 3.967124\n2.401093 -3.951673 3.967124\n2.401093 3.951673 -3.967124\nSr Al\n2 4\ndirect\n0.199928 0.449928 0.750000 Sr\n0.800072 0.550072 0.250000 Sr\n0.770628 0.838946 0.931682 Al\n0.229372 0.161054 0.068318 Al\n0.592736 0.161054 0.431682 Al\n0.407264 0.838946 0.568318 Al\n",
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{
"id": "mp-1077883",
"created_at": "2022-09-04T14:48:18.322136Z",
"structure_string": "In2 Rh3 S2\n1.0\n4.857784 -2.849997 0.000000\n4.857784 2.849997 0.000000\n3.185728 0.000000 4.644532\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.715416 0.715416 0.715416 S\n0.284584 0.284584 0.284584 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Rh",
"S"
],
"chemical_system": "In-Rh-S",
"density": 7.77927234672973,
"density_atomic": 0.05443064515400881,
"volume": 128.60402407860218,
"volume_molar": 11.063879075768167,
"formula_full": "In2 Rh3 S2",
"formula_reduced": "In2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy": -40.35162552,
"energy_per_atom": -5.764517931428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.34562552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.189000Z",
"spacegroup": 166
},
{
"id": "mp-676416",
"created_at": "2022-09-04T14:48:18.323382Z",
"structure_string": "V4 C2 N2\n1.0\n-2.069218 2.069218 4.167325\n2.069218 -2.069218 4.167325\n2.069218 2.069218 -4.167325\nV C N\n4 2 2\ndirect\n0.757636 0.757636 0.000000 V\n0.242364 0.242364 0.000000 V\n0.992364 0.492364 0.500000 V\n0.507636 0.007636 0.500000 V\n0.000000 0.000000 0.000000 C\n0.750000 0.250000 0.500000 C\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"C",
"N"
],
"chemical_system": "C-N-V",
"density": 5.951427368330455,
"density_atomic": 0.11208826038820213,
"volume": 71.372327238313,
"volume_molar": 5.372677512473787,
"formula_full": "V4 C2 N2",
"formula_reduced": "V2CN",
"formula_anonymous": "ABC2",
"energy": -77.82782592999999,
"energy_per_atom": -9.728478241249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.10582593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0243844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:06.709000Z",
"spacegroup": 141
}
]
}