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{
"id": "mp-1193698",
"created_at": "2022-09-04T14:43:02.091316Z",
"structure_string": "Zr12 Fe12 C4\n1.0\n0.000000 5.918620 5.918620\n5.918620 0.000000 5.918620\n5.918620 5.918620 0.000000\nZr Fe C\n12 12 4\ndirect\n0.798843 0.798843 0.201157 Zr\n0.201157 0.201157 0.798843 Zr\n0.798843 0.201157 0.798843 Zr\n0.201157 0.798843 0.201157 Zr\n0.201157 0.798843 0.798843 Zr\n0.798843 0.201157 0.201157 Zr\n0.451157 0.451157 0.048843 Zr\n0.048843 0.048843 0.451157 Zr\n0.451157 0.048843 0.451157 Zr\n0.048843 0.451157 0.048843 Zr\n0.048843 0.451157 0.451157 Zr\n0.451157 0.048843 0.048843 Zr\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.713576 0.428808 0.428808 Fe\n0.428808 0.713576 0.428808 Fe\n0.428808 0.428808 0.713576 Fe\n0.428808 0.428808 0.428808 Fe\n0.536424 0.821192 0.821192 Fe\n0.821192 0.536424 0.821192 Fe\n0.821192 0.821192 0.536424 Fe\n0.821192 0.821192 0.821192 Fe\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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{
"id": "mp-24534",
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"structure_string": "Ca2 H8 Se2 O12\n1.0\n7.779602 3.344439 0.000000\n-7.779602 3.344439 0.000000\n0.000000 2.605465 5.271174\nCa H Se O\n2 8 2 12\ndirect\n0.830634 0.169366 0.250000 Ca\n0.169366 0.830634 0.750000 Ca\n0.765481 0.752700 0.070385 H\n0.247300 0.234519 0.429615 H\n0.234519 0.247300 0.929615 H\n0.752700 0.765481 0.570385 H\n0.835375 0.663401 0.242158 H\n0.336599 0.164625 0.257842 H\n0.164625 0.336599 0.757842 H\n0.663401 0.835375 0.742158 H\n0.668155 0.331845 0.750000 Se\n0.331845 0.668155 0.250000 Se\n0.172046 0.389692 0.443459 O\n0.625409 0.167287 0.592996 O\n0.374591 0.832713 0.407004 O\n0.167287 0.625409 0.092996 O\n0.717926 0.855498 0.565800 O\n0.144502 0.282074 0.934200 O\n0.282074 0.144502 0.434200 O\n0.855498 0.717926 0.065800 O\n0.827954 0.610308 0.556541 O\n0.389692 0.172046 0.943459 O\n0.832713 0.374591 0.907004 O\n0.610308 0.827954 0.056541 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ca-H-O-Se",
"density": 2.6523838946320906,
"density_atomic": 0.08749701461084483,
"volume": 274.2950728861247,
"volume_molar": 6.882681411227926,
"formula_full": "Ca2 H8 Se2 O12",
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"updated_at": "2021-11-28T01:35:55.096000Z",
"spacegroup": 15
},
{
"id": "mp-1194492",
"created_at": "2022-09-04T14:43:04.580619Z",
"structure_string": "Al4 Te2 S2 O18\n1.0\n9.533672 0.000000 0.000000\n0.000000 5.032037 0.000000\n0.000000 0.413916 7.223111\nAl Te S O\n4 2 2 18\ndirect\n0.926827 0.754007 0.064027 Al\n0.426827 0.245993 0.935973 Al\n0.073173 0.245993 0.935973 Al\n0.573173 0.754007 0.064027 Al\n0.250000 0.654962 0.160421 Te\n0.750000 0.345038 0.839579 Te\n0.250000 0.042433 0.604512 S\n0.750000 0.957567 0.395488 S\n0.250000 0.410783 0.958473 O\n0.750000 0.589217 0.041527 O\n0.110276 0.915461 0.059832 O\n0.610276 0.084539 0.940168 O\n0.889724 0.084539 0.940168 O\n0.389724 0.915461 0.059832 O\n0.032529 0.452254 0.148142 O\n0.532529 0.547746 0.851858 O\n0.967471 0.547746 0.851858 O\n0.467471 0.452254 0.148142 O\n0.250000 0.136070 0.407931 O\n0.750000 0.863930 0.592069 O\n0.250000 0.750253 0.609994 O\n0.750000 0.249747 0.390006 O\n0.121590 0.143362 0.697776 O\n0.621590 0.856638 0.302224 O\n0.878410 0.856638 0.302224 O\n0.378410 0.143362 0.697776 O\n",
"nsites": 26,
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"formula_full": "Al4 Te2 S2 O18",
"formula_reduced": "Al2TeSO9",
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"energy": -173.89879877,
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},
{
"id": "mp-27517",
"created_at": "2022-09-04T14:43:04.435152Z",
"structure_string": "Rb4 Co2 I8\n1.0\n8.260109 0.000000 0.000000\n0.000000 7.823006 0.000000\n0.000000 3.503895 9.952295\nRb Co I\n4 2 8\ndirect\n0.250000 0.699938 0.962466 Rb\n0.750000 0.300062 0.037534 Rb\n0.750000 0.203154 0.585537 Rb\n0.250000 0.796846 0.414463 Rb\n0.750000 0.696510 0.214412 Co\n0.250000 0.303490 0.785588 Co\n0.250000 0.140192 0.043579 I\n0.750000 0.859808 0.956421 I\n0.250000 0.086534 0.646616 I\n0.750000 0.913466 0.353384 I\n0.001039 0.514604 0.723225 I\n0.501039 0.485396 0.276775 I\n0.998961 0.485396 0.276775 I\n0.498961 0.514604 0.723225 I\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Co-I-Rb",
"density": 3.808470436508565,
"density_atomic": 0.021769344564517568,
"volume": 643.1061788979615,
"volume_molar": 27.66339952106619,
"formula_full": "Rb4 Co2 I8",
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"spacegroup": 11
},
{
"id": "mp-574379",
"created_at": "2022-09-04T14:43:03.222227Z",
"structure_string": "Cs2 Hg4\n1.0\n-2.893306 4.497847 4.759781\n2.893306 -4.497847 4.759781\n2.893306 4.497847 -4.759781\nCs Hg\n2 4\ndirect\n0.310016 0.060016 0.250000 Cs\n0.689984 0.939984 0.750000 Cs\n0.906090 0.334108 0.571982 Hg\n0.093910 0.665892 0.428018 Hg\n0.262125 0.334108 0.928018 Hg\n0.737875 0.665892 0.071982 Hg\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.158859401908476,
"density_atomic": 0.024216158029134696,
"volume": 247.7684524845494,
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"formula_full": "Cs2 Hg4",
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"energy": -4.5447729,
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{
"id": "mp-1567",
"created_at": "2022-09-04T14:43:05.287668Z",
"structure_string": "Th1 Ni5\n1.0\n2.461496 -4.263436 0.000000\n2.461496 4.263436 0.000000\n0.000000 0.000000 4.000714\nTh Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"density": 10.3920114261017,
"density_atomic": 0.07145372371007029,
"volume": 83.97043132903084,
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"formula_full": "Th1 Ni5",
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"spacegroup": 191
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{
"id": "mp-568315",
"created_at": "2022-09-04T14:43:03.229148Z",
"structure_string": "Cd8 Cu16\n1.0\n2.522852 -4.369708 0.000000\n2.522852 4.369708 0.000000\n0.000000 0.000000 16.176109\nCd Cu\n8 16\ndirect\n0.333333 0.666667 0.843955 Cd\n0.000000 0.000000 0.594270 Cd\n0.666667 0.333333 0.156045 Cd\n0.000000 0.000000 0.405730 Cd\n0.000000 0.000000 0.905730 Cd\n0.000000 0.000000 0.094270 Cd\n0.333333 0.666667 0.656045 Cd\n0.666667 0.333333 0.343955 Cd\n0.835615 0.671229 0.750000 Cu\n0.164385 0.328771 0.250000 Cu\n0.164385 0.835615 0.250000 Cu\n0.666667 0.333333 0.874587 Cu\n0.500000 0.000000 0.500000 Cu\n0.666667 0.333333 0.625413 Cu\n0.328771 0.164385 0.750000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.835615 0.164385 0.750000 Cu\n0.333333 0.666667 0.374587 Cu\n0.671229 0.835615 0.250000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.333333 0.666667 0.125413 Cu\n0.500000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1194866",
"created_at": "2022-09-04T14:43:04.466531Z",
"structure_string": "Ca12 Si8 P16\n1.0\n17.282624 0.000000 0.000000\n0.000000 6.950593 0.000000\n0.000000 2.629004 6.597810\nCa Si P\n12 8 16\ndirect\n0.316105 0.487659 0.215342 Ca\n0.816105 0.012341 0.784658 Ca\n0.683895 0.512341 0.784658 Ca\n0.183895 0.987659 0.215342 Ca\n0.062261 0.487713 0.256578 Ca\n0.562261 0.012287 0.743422 Ca\n0.937739 0.512287 0.743422 Ca\n0.437739 0.987713 0.256578 Ca\n0.558107 0.495059 0.261274 Ca\n0.058107 0.004941 0.738726 Ca\n0.441893 0.504941 0.738726 Ca\n0.941893 0.995059 0.261274 Ca\n0.741897 0.085452 0.316834 Si\n0.241897 0.414548 0.683166 Si\n0.258103 0.914548 0.683166 Si\n0.758103 0.585452 0.316834 Si\n0.871617 0.471399 0.212104 Si\n0.371617 0.028601 0.787896 Si\n0.128383 0.528601 0.787896 Si\n0.628383 0.971399 0.212104 Si\n0.698856 0.276063 0.500919 P\n0.198856 0.223937 0.499081 P\n0.301144 0.723937 0.499081 P\n0.801144 0.776063 0.500919 P\n0.814102 0.279116 0.044053 P\n0.314102 0.220884 0.955947 P\n0.185898 0.720884 0.955947 P\n0.685898 0.779116 0.044053 P\n0.931580 0.259734 0.494113 P\n0.431580 0.240266 0.505887 P\n0.068420 0.740266 0.505887 P\n0.568420 0.759734 0.494113 P\n0.561127 0.244575 0.009476 P\n0.061127 0.255425 0.990524 P\n0.438873 0.755425 0.990524 P\n0.938873 0.744575 0.009476 P\n",
"nsites": 36,
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"formula_full": "Ca12 Si8 P16",
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"spacegroup": 14
},
{
"id": "mp-22146",
"created_at": "2022-09-04T14:43:05.312771Z",
"structure_string": "In6 Pd10\n1.0\n4.245822 0.000000 0.000000\n0.000000 5.772639 0.000000\n0.000000 0.000000 11.276708\nIn Pd\n6 10\ndirect\n0.500000 0.317675 0.859210 In\n0.500000 0.817675 0.640790 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.682325 0.140790 In\n0.500000 0.182325 0.359210 In\n0.500000 0.706632 0.386750 Pd\n0.500000 0.293368 0.613250 Pd\n0.000000 0.060691 0.756636 Pd\n0.500000 0.793368 0.886750 Pd\n0.000000 0.439309 0.256636 Pd\n0.000000 0.939309 0.243364 Pd\n0.000000 0.560691 0.743364 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.206632 0.113250 Pd\n",
"nsites": 16,
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"elements": [
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"volume": 276.3875760573195,
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"formula_full": "In6 Pd10",
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{
"id": "mp-1199380",
"created_at": "2022-09-04T14:43:05.294109Z",
"structure_string": "Cu10 P4 O24\n1.0\n5.603167 0.000000 0.000000\n0.000000 4.618389 0.000000\n0.000000 0.462287 16.560340\nCu P O\n10 4 24\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.984187 0.928240 0.583632 Cu\n0.484187 0.071760 0.916368 Cu\n0.015813 0.071760 0.416368 Cu\n0.515813 0.928240 0.083632 Cu\n0.824205 0.015005 0.755399 Cu\n0.324205 0.984995 0.744601 Cu\n0.175795 0.984995 0.244601 Cu\n0.675795 0.015005 0.255399 Cu\n0.585692 0.477194 0.631854 P\n0.085692 0.522806 0.868146 P\n0.414308 0.522806 0.368146 P\n0.914308 0.477194 0.131854 P\n0.820858 0.849305 0.486125 O\n0.320858 0.150695 0.013875 O\n0.179142 0.150695 0.513875 O\n0.679142 0.849305 0.986125 O\n0.569627 0.884239 0.819000 O\n0.069627 0.115761 0.681000 O\n0.430373 0.115761 0.181000 O\n0.930373 0.884239 0.319000 O\n0.645198 0.296186 0.557186 O\n0.145198 0.703814 0.942814 O\n0.354802 0.703814 0.442814 O\n0.854802 0.296186 0.057186 O\n0.812180 0.661348 0.649000 O\n0.312180 0.338652 0.851000 O\n0.187820 0.338652 0.351000 O\n0.687820 0.661348 0.149000 O\n0.573306 0.260464 0.709064 O\n0.073306 0.739536 0.790936 O\n0.426694 0.739536 0.290936 O\n0.926694 0.260464 0.209064 O\n0.364429 0.663707 0.628555 O\n0.864429 0.336293 0.871445 O\n0.635571 0.336293 0.371445 O\n0.135571 0.663707 0.128555 O\n",
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"formula_full": "Cu10 P4 O24",
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},
{
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"elements": [
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],
"chemical_system": "B-Co-O-P",
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"formula_full": "Co6 B2 P2 O14",
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"formula_anonymous": "ABC3D7",
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{
"id": "mp-14529",
"created_at": "2022-09-04T14:43:08.788622Z",
"structure_string": "Rb8 Ni8 Mo12 O48\n1.0\n9.394662 0.000000 0.000000\n0.000000 7.098792 0.000000\n0.000000 6.525848 19.301762\nRb Ni Mo O\n8 8 12 48\ndirect\n0.478517 0.517435 0.763579 Rb\n0.461483 0.190367 0.091749 Rb\n0.038517 0.190367 0.591749 Rb\n0.538517 0.809633 0.908251 Rb\n0.021483 0.517435 0.263579 Rb\n0.521483 0.482565 0.236421 Rb\n0.961483 0.809633 0.408251 Rb\n0.978517 0.482565 0.736421 Rb\n0.359567 0.730735 0.363544 Ni\n0.859567 0.269265 0.136456 Ni\n0.140433 0.730735 0.863544 Ni\n0.640433 0.269265 0.636456 Ni\n0.424963 0.074875 0.558461 Ni\n0.924963 0.925125 0.941539 Ni\n0.575037 0.925125 0.441539 Ni\n0.075037 0.074875 0.058461 Ni\n0.156939 0.589911 0.037412 Mo\n0.343061 0.589911 0.537412 Mo\n0.843061 0.410089 0.962588 Mo\n0.656939 0.410089 0.462588 Mo\n0.720100 0.801234 0.598113 Mo\n0.220100 0.198766 0.901887 Mo\n0.279900 0.198766 0.401887 Mo\n0.779900 0.801234 0.098113 Mo\n0.832721 0.949844 0.774615 Mo\n0.332721 0.050156 0.725385 Mo\n0.167279 0.050156 0.225385 Mo\n0.667279 0.949844 0.274615 Mo\n0.748625 0.370040 0.042768 O\n0.248625 0.629960 0.457232 O\n0.251375 0.629960 0.957232 O\n0.751375 0.370040 0.542768 O\n0.953872 0.639620 0.934349 O\n0.453872 0.360380 0.565651 O\n0.046128 0.360380 0.065651 O\n0.546128 0.639620 0.434349 O\n0.947373 0.189283 0.963925 O\n0.447373 0.810717 0.536075 O\n0.052627 0.810717 0.036075 O\n0.552627 0.189283 0.463925 O\n0.708277 0.440231 0.901649 O\n0.208277 0.559769 0.598351 O\n0.291723 0.559769 0.098351 O\n0.791723 0.440231 0.401649 O\n0.610955 0.998482 0.614029 O\n0.110955 0.001518 0.885971 O\n0.657314 0.553154 0.644228 O\n0.389045 0.001518 0.385971 O\n0.744473 0.842815 0.506492 O\n0.244473 0.157185 0.993508 O\n0.255527 0.157185 0.493508 O\n0.755527 0.842815 0.006492 O\n0.891572 0.822222 0.629335 O\n0.391572 0.177778 0.870665 O\n0.108428 0.177778 0.370665 O\n0.608428 0.822222 0.129335 O\n0.495044 0.831649 0.280113 O\n0.995044 0.168351 0.219887 O\n0.504956 0.168351 0.719887 O\n0.004956 0.831649 0.780113 O\n0.799497 0.776173 0.272550 O\n0.299497 0.223827 0.227450 O\n0.200503 0.223827 0.727450 O\n0.700503 0.776173 0.772550 O\n0.693006 0.019097 0.351999 O\n0.193006 0.980903 0.148001 O\n0.306994 0.980903 0.648001 O\n0.806994 0.019097 0.851999 O\n0.681350 0.169356 0.197512 O\n0.181350 0.830644 0.302488 O\n0.318650 0.830644 0.802488 O\n0.818650 0.169356 0.697512 O\n0.842686 0.553154 0.144228 O\n0.342686 0.446846 0.355772 O\n0.157314 0.446846 0.855772 O\n0.889045 0.998482 0.114029 O\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-Ni-O-Rb",
"density": 3.963548609737983,
"density_atomic": 0.05904063571864281,
"volume": 1287.2490120563193,
"volume_molar": 10.19999308391328,
"formula_full": "Rb8 Ni8 Mo12 O48",
"formula_reduced": "Rb2Ni2(MoO4)3",
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"energy": -560.68663047,
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"updated_at": "2021-11-28T01:36:04.358000Z",
"spacegroup": 14
}
]
}