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{
"id": "mp-761872",
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{
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"formula_full": "Nd2 O6",
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{
"id": "mp-1061865",
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"structure_string": "Te1 N2\n1.0\n0.000000 2.639461 2.639461\n2.639461 0.000000 2.639461\n2.639461 2.639461 0.000000\nTe N\n1 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
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},
{
"id": "mp-4709",
"created_at": "2022-09-04T14:40:09.480091Z",
"structure_string": "Pr2 Nb2 O8\n1.0\n5.811126 3.768104 0.000000\n-5.811126 3.768104 0.000000\n0.000000 3.669159 3.879630\nPr Nb O\n2 2 8\ndirect\n0.626460 0.373540 0.250000 Pr\n0.373540 0.626460 0.750000 Pr\n0.116398 0.883602 0.250000 Nb\n0.883602 0.116398 0.750000 Nb\n0.947020 0.364442 0.841126 O\n0.635558 0.052980 0.658874 O\n0.052980 0.635558 0.158874 O\n0.364442 0.947020 0.341126 O\n0.716450 0.788569 0.172130 O\n0.211431 0.283550 0.327870 O\n0.283550 0.211431 0.827870 O\n0.788569 0.716450 0.672130 O\n",
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{
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"structure_string": "Be3 Ni1\n1.0\n-1.572805 1.572805 3.414684\n1.572805 -1.572805 3.414684\n1.572805 1.572805 -3.414684\nBe Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-637263",
"created_at": "2022-09-04T14:39:58.778409Z",
"structure_string": "Zr10 Al2 Ni8\n1.0\n7.205030 0.000000 0.000000\n0.000000 7.205030 0.000000\n0.000000 0.000000 6.646217\nZr Al Ni\n10 2 8\ndirect\n0.351623 0.184380 0.000000 Zr\n0.815620 0.351623 0.500000 Zr\n0.184380 0.648377 0.500000 Zr\n0.000000 0.000000 0.750000 Zr\n0.189958 0.654197 0.000000 Zr\n0.648377 0.815620 0.000000 Zr\n0.345803 0.189958 0.500000 Zr\n0.654197 0.810042 0.500000 Zr\n0.810042 0.345803 0.000000 Zr\n0.000000 0.000000 0.250000 Zr\n0.500000 0.500000 0.250000 Al\n0.500000 0.500000 0.750000 Al\n0.632095 0.120990 0.742400 Ni\n0.120990 0.367905 0.757600 Ni\n0.879010 0.632095 0.757600 Ni\n0.879010 0.632095 0.242400 Ni\n0.367905 0.879010 0.742400 Ni\n0.367905 0.879010 0.257600 Ni\n0.632095 0.120990 0.257600 Ni\n0.120990 0.367905 0.242400 Ni\n",
"nsites": 20,
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"elements": [
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{
"id": "mp-1073387",
"created_at": "2022-09-04T14:40:00.188355Z",
"structure_string": "Mg8 Si16\n1.0\n6.175843 0.000000 0.000000\n1.302049 7.211120 0.000000\n0.721055 0.031425 9.808981\nMg Si\n8 16\ndirect\n0.667691 0.044527 0.719431 Mg\n0.332309 0.955473 0.280569 Mg\n0.222755 0.590891 0.024955 Mg\n0.446275 0.355378 0.261379 Mg\n0.145545 0.027848 0.855835 Mg\n0.854455 0.972152 0.144165 Mg\n0.553725 0.644622 0.738621 Mg\n0.777245 0.409109 0.975045 Mg\n0.487539 0.347788 0.550185 Si\n0.117245 0.227917 0.105264 Si\n0.523075 0.830747 0.003685 Si\n0.733315 0.112702 0.413699 Si\n0.308181 0.363705 0.786968 Si\n0.829499 0.787790 0.488703 Si\n0.266685 0.887298 0.586301 Si\n0.972006 0.343609 0.323475 Si\n0.882755 0.772083 0.894736 Si\n0.170501 0.212210 0.511297 Si\n0.027994 0.656391 0.676525 Si\n0.691819 0.636295 0.213032 Si\n0.939102 0.329583 0.706082 Si\n0.476925 0.169253 0.996315 Si\n0.060898 0.670417 0.293918 Si\n0.512461 0.652212 0.449815 Si\n",
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"formula_full": "Mg8 Si16",
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{
"id": "mp-23905",
"created_at": "2022-09-04T14:39:58.680012Z",
"structure_string": "K1 Mg1 H9 C2 O10\n1.0\n5.357426 0.000000 0.000000\n-2.004056 6.429561 0.000000\n-0.136966 -3.162290 6.387604\nK Mg H C O\n1 1 9 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 H\n0.798666 0.795124 0.398776 H\n0.998997 0.330084 0.575915 H\n0.636421 0.259265 0.131676 H\n0.363579 0.740735 0.868324 H\n0.001003 0.669916 0.424085 H\n0.427286 0.914370 0.757665 H\n0.201334 0.204876 0.601224 H\n0.572714 0.085630 0.242335 H\n0.369720 0.695079 0.202799 C\n0.630280 0.304921 0.797201 C\n0.799388 0.333042 0.953093 O\n0.396638 0.156094 0.754430 O\n0.603362 0.843906 0.245570 O\n0.711656 0.426682 0.697402 O\n0.859008 0.728034 0.486436 O\n0.140992 0.271966 0.513564 O\n0.536655 0.220399 0.235421 O\n0.463345 0.779601 0.764579 O\n0.200612 0.666958 0.046907 O\n0.288344 0.573318 0.302598 O\n",
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{
"id": "mp-29379",
"created_at": "2022-09-04T14:44:20.097049Z",
"structure_string": "K12 Bi4 Te12\n1.0\n10.538696 0.000000 0.000000\n0.000000 10.538696 0.000000\n0.000000 0.000000 10.538696\nK Bi Te\n12 4 12\ndirect\n0.574950 0.574950 0.574950 K\n0.925050 0.425050 0.074950 K\n0.074950 0.925050 0.425050 K\n0.425050 0.074950 0.925050 K\n0.325959 0.325959 0.325959 K\n0.174041 0.674041 0.825959 K\n0.825959 0.174041 0.674041 K\n0.674041 0.825959 0.174041 K\n0.817336 0.817336 0.817336 K\n0.682664 0.182664 0.317336 K\n0.317336 0.682664 0.182664 K\n0.182664 0.317336 0.682664 K\n0.964998 0.535002 0.464998 Bi\n0.464998 0.964998 0.535002 Bi\n0.035002 0.035002 0.035002 Bi\n0.535002 0.464998 0.964998 Bi\n0.772876 0.117281 0.999990 Te\n0.727124 0.882719 0.499990 Te\n0.272876 0.382719 0.000010 Te\n0.117281 0.999990 0.772876 Te\n0.227124 0.617281 0.500010 Te\n0.500010 0.227124 0.617281 Te\n0.617281 0.500010 0.227124 Te\n0.882719 0.499990 0.727124 Te\n0.000010 0.272876 0.382719 Te\n0.382719 0.000010 0.272876 Te\n0.999990 0.772876 0.117281 Te\n0.499990 0.727124 0.882719 Te\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.023841034311622,
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"volume": 1170.4709274257366,
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"formula_full": "K12 Bi4 Te12",
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{
"id": "mp-15107",
"created_at": "2022-09-04T14:47:40.528727Z",
"structure_string": "K8 Sn8 As8 O40\n1.0\n6.820482 0.000000 0.000000\n0.000000 11.144812 0.000000\n0.000000 0.000000 13.704016\nK Sn As O\n8 8 8 40\ndirect\n0.224683 0.298305 0.629982 K\n0.689479 0.561441 0.112114 K\n0.810521 0.561441 0.612114 K\n0.310521 0.061441 0.887886 K\n0.724683 0.798305 0.870018 K\n0.275317 0.298305 0.129982 K\n0.775317 0.798305 0.370018 K\n0.189479 0.061441 0.387886 K\n0.746078 0.250399 0.749823 Sn\n0.253922 0.750399 0.250177 Sn\n0.753922 0.250399 0.249823 Sn\n0.500232 0.998963 0.625987 Sn\n0.499768 0.498963 0.374013 Sn\n0.999768 0.998963 0.125987 Sn\n0.000232 0.498963 0.874013 Sn\n0.246078 0.750399 0.750177 Sn\n0.333925 0.747743 0.502276 As\n0.833925 0.247743 0.997724 As\n0.166075 0.747743 0.002276 As\n0.497712 0.501540 0.822815 As\n0.502288 0.001540 0.177185 As\n0.002288 0.501540 0.322815 As\n0.666075 0.247743 0.497724 As\n0.997712 0.001540 0.677185 As\n0.470130 0.886320 0.259216 O\n0.529870 0.386320 0.740784 O\n0.029870 0.886320 0.759216 O\n0.970130 0.386320 0.240784 O\n0.976690 0.124622 0.753020 O\n0.023310 0.624622 0.246980 O\n0.523310 0.124622 0.253020 O\n0.476690 0.624622 0.746980 O\n0.044708 0.877478 0.232794 O\n0.955292 0.377478 0.767206 O\n0.455292 0.877478 0.732794 O\n0.544708 0.377478 0.267206 O\n0.525207 0.134813 0.723292 O\n0.474793 0.634813 0.276708 O\n0.974793 0.134813 0.223292 O\n0.820863 0.225701 0.400359 O\n0.025207 0.634813 0.776708 O\n0.303258 0.473502 0.898563 O\n0.803258 0.973502 0.601437 O\n0.196742 0.473502 0.398563 O\n0.192045 0.028477 0.599927 O\n0.807955 0.528477 0.400073 O\n0.307955 0.028477 0.099927 O\n0.692045 0.528477 0.900073 O\n0.505143 0.129184 0.510107 O\n0.494857 0.629184 0.489893 O\n0.994857 0.129184 0.010107 O\n0.005143 0.629184 0.989893 O\n0.016808 0.872781 0.010932 O\n0.983192 0.372781 0.989068 O\n0.483192 0.872781 0.510932 O\n0.516808 0.372781 0.489068 O\n0.817169 0.270831 0.596629 O\n0.182831 0.770831 0.403371 O\n0.682831 0.270831 0.096629 O\n0.317169 0.770831 0.903371 O\n0.320863 0.725701 0.099641 O\n0.679137 0.225701 0.900359 O\n0.179137 0.725701 0.599641 O\n0.696742 0.973502 0.101437 O\n",
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},
{
"id": "mp-1232072",
"created_at": "2022-09-04T14:41:47.468277Z",
"structure_string": "Sm4 Mg2 Se8\n1.0\n0.000000 5.944593 5.944593\n5.944593 0.000000 5.944593\n5.944593 5.944593 0.000000\nSm Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.378326 0.378326 0.378326 Se\n0.865021 0.378326 0.378326 Se\n0.378326 0.865021 0.378326 Se\n0.378326 0.378326 0.865021 Se\n0.871674 0.871674 0.384979 Se\n0.871674 0.384979 0.871674 Se\n0.384979 0.871674 0.871674 Se\n0.871674 0.871674 0.871674 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Sm",
"density": 5.065814398233165,
"density_atomic": 0.03332204624455412,
"volume": 420.14226549151505,
"volume_molar": 18.072541871537105,
"formula_full": "Sm4 Mg2 Se8",
"formula_reduced": "Sm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.17864139,
"energy_per_atom": -5.512760099285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.40264139,
"band_gap": 1.1339,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.452000Z",
"spacegroup": 227
},
{
"id": "mp-1047270",
"created_at": "2022-09-04T14:42:26.256507Z",
"structure_string": "As4 W4 O20\n1.0\n8.524220 0.000000 0.000000\n0.000000 6.167190 0.000000\n0.000000 0.399294 8.847065\nAs W O\n4 4 20\ndirect\n0.401879 0.521562 0.368509 As\n0.044293 0.131304 0.900342 As\n0.901879 0.478438 0.631491 As\n0.544293 0.868696 0.099658 As\n0.027973 0.741037 0.301754 W\n0.502985 0.783247 0.691775 W\n0.527973 0.258963 0.698246 W\n0.002985 0.216753 0.308225 W\n0.151079 0.995568 0.369369 O\n0.389269 0.503601 0.713376 O\n0.651079 0.004432 0.630631 O\n0.889269 0.496399 0.286624 O\n0.188991 0.503478 0.367119 O\n0.367771 0.015187 0.721772 O\n0.688991 0.496522 0.632881 O\n0.867771 0.984813 0.278228 O\n0.472750 0.563816 0.191728 O\n0.875518 0.007500 0.923878 O\n0.972751 0.436184 0.808272 O\n0.375518 0.992500 0.076122 O\n0.462543 0.288989 0.460745 O\n0.071234 0.257444 0.115151 O\n0.962543 0.711011 0.539255 O\n0.571234 0.742556 0.884849 O\n0.446514 0.747899 0.470818 O\n0.094283 0.754257 0.116762 O\n0.946514 0.252101 0.529182 O\n0.594283 0.245743 0.883238 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"As",
"W",
"O"
],
"chemical_system": "As-O-W",
"density": 4.837914867262307,
"density_atomic": 0.060202820025626026,
"volume": 465.09449205338683,
"volume_molar": 10.003087492307847,
"formula_full": "As4 W4 O20",
"formula_reduced": "AsWO5",
"formula_anonymous": "ABC5",
"energy": -217.33937226,
"energy_per_atom": -7.762120437857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.84737226,
"band_gap": 1.9032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.759000Z",
"spacegroup": 4
}
]
}