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{
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{
"id": "mp-753510",
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{
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{
"id": "mp-1178417",
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"structure_string": "Cs4 H12 Se8 O32\n1.0\n8.198360 0.000000 0.213476\n0.000000 13.535420 0.000000\n-0.271301 0.000000 9.037244\nCs H Se O\n4 12 8 32\ndirect\n0.239730 0.423025 0.701680 Cs\n0.239730 0.076975 0.201680 Cs\n0.760270 0.923025 0.798320 Cs\n0.760270 0.576975 0.298320 Cs\n0.035956 0.634295 0.582809 H\n0.035956 0.865705 0.082809 H\n0.335440 0.952514 0.626248 H\n0.335440 0.547486 0.126248 H\n0.791596 0.149587 0.618523 H\n0.208404 0.649587 0.881477 H\n0.791596 0.350413 0.118523 H\n0.208404 0.850413 0.381477 H\n0.664560 0.452514 0.873752 H\n0.664560 0.047486 0.373752 H\n0.964044 0.134295 0.917191 H\n0.964044 0.365705 0.417191 H\n0.241774 0.811518 0.830623 Se\n0.271641 0.116458 0.674900 Se\n0.241774 0.688482 0.330623 Se\n0.271641 0.383542 0.174900 Se\n0.728359 0.616458 0.825100 Se\n0.758226 0.311518 0.669377 Se\n0.728359 0.883542 0.325100 Se\n0.758226 0.188482 0.169377 Se\n0.072813 0.814710 0.732338 O\n0.056924 0.082323 0.733642 O\n0.072813 0.685290 0.232338 O\n0.056924 0.417677 0.233642 O\n0.222479 0.847681 0.004320 O\n0.222479 0.652319 0.504320 O\n0.244864 0.201053 0.547955 O\n0.244864 0.298947 0.047955 O\n0.304446 0.683701 0.841299 O\n0.302558 0.010103 0.560288 O\n0.304446 0.816299 0.341299 O\n0.302558 0.489897 0.060288 O\n0.399614 0.864870 0.747925 O\n0.061858 0.091537 0.895256 O\n0.399614 0.635130 0.247925 O\n0.061858 0.408463 0.395256 O\n0.938142 0.591537 0.604744 O\n0.600386 0.364870 0.752075 O\n0.938142 0.908463 0.104744 O\n0.600386 0.135130 0.252075 O\n0.697442 0.510103 0.939712 O\n0.695554 0.183701 0.658701 O\n0.697442 0.989897 0.439712 O\n0.695554 0.316299 0.158701 O\n0.755136 0.701053 0.952045 O\n0.755136 0.798947 0.452045 O\n0.777521 0.347681 0.495680 O\n0.777521 0.152319 0.995680 O\n0.943076 0.582323 0.766358 O\n0.927187 0.314710 0.767662 O\n0.943076 0.917677 0.266358 O\n0.927187 0.185290 0.267662 O\n",
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"formula_full": "Cs4 H12 Se8 O32",
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"spacegroup": 14
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{
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"structure_string": "Zr4 Pd1\n1.0\n-1.647770 1.647770 9.881188\n1.647770 -1.647770 9.881188\n1.647770 1.647770 -9.881188\nZr Pd\n4 1\ndirect\n0.412209 0.412209 0.000000 Zr\n0.804793 0.804793 0.000000 Zr\n0.195207 0.195207 0.000000 Zr\n0.587791 0.587791 0.000000 Zr\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1221146",
"created_at": "2022-09-04T14:43:12.120627Z",
"structure_string": "Na4 Si2 Pb1 Se6\n1.0\n6.173452 3.572358 0.000000\n-6.173452 3.572358 0.000000\n0.000000 2.393040 7.669977\nNa Si Pb Se\n4 2 1 6\ndirect\n0.499853 0.500147 0.000000 Na\n0.825052 0.174948 0.000000 Na\n0.175119 0.824881 0.000000 Na\n0.664880 0.335120 0.500000 Na\n0.049890 0.049884 0.346573 Si\n0.950116 0.950110 0.653427 Si\n0.335289 0.664711 0.500000 Pb\n0.775317 0.775005 0.253712 Se\n0.224995 0.224683 0.746288 Se\n0.081128 0.388787 0.253705 Se\n0.389115 0.081967 0.253368 Se\n0.918033 0.610885 0.746632 Se\n0.611213 0.918872 0.746295 Se\n",
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{
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"structure_string": "Sr2 Mg1 Pb1\n1.0\n-6.883809 6.911254 9.809423\n6.883809 -6.911254 9.809423\n6.883809 6.911254 -9.809423\nSr Mg Pb\n2 1 1\ndirect\n0.000000 0.267935 0.267935 Sr\n0.000000 0.732065 0.732065 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Na1 Cr1 S2\n1.0\n6.566931 -1.797123 0.000000\n6.566931 1.797123 0.000000\n6.075126 0.000000 3.073610\nNa Cr S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.732461 0.732461 0.732461 S\n0.267539 0.267539 0.267539 S\n",
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{
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"structure_string": "Li8 Co4 Sn4 P8 O32\n1.0\n-0.015562 0.002685 4.838195\n22.629129 -0.000225 -0.091096\n-0.000154 6.270739 0.002407\nLi Co Sn P O\n8 4 4 8 32\ndirect\n0.994450 0.001595 0.003238 Li\n0.005847 0.498274 0.996502 Li\n0.006405 0.998363 0.503448 Li\n0.992475 0.501875 0.495993 Li\n0.499988 0.250002 0.000012 Li\n0.499979 0.749984 0.999990 Li\n0.500029 0.250012 0.500018 Li\n0.499969 0.749981 0.499997 Li\n0.935801 0.646806 0.249916 Co\n0.064353 0.853200 0.750044 Co\n0.935643 0.146794 0.250058 Co\n0.064362 0.353206 0.749996 Co\n0.484961 0.112588 0.749795 Sn\n0.485002 0.612605 0.749934 Sn\n0.515005 0.387410 0.250282 Sn\n0.515186 0.887396 0.250039 Sn\n0.347775 0.060702 0.249728 P\n0.347636 0.560702 0.250566 P\n0.652189 0.439279 0.750373 P\n0.652401 0.939289 0.749428 P\n0.920417 0.212638 0.749987 P\n0.920456 0.712652 0.749978 P\n0.079566 0.287363 0.250044 P\n0.079644 0.787359 0.250004 P\n0.744805 0.005054 0.751304 O\n0.744247 0.505070 0.750019 O\n0.255015 0.494955 0.248715 O\n0.255619 0.994920 0.249816 O\n0.662165 0.070204 0.248197 O\n0.662206 0.570076 0.252987 O\n0.337822 0.429759 0.752164 O\n0.337897 0.929868 0.747173 O\n0.238727 0.207719 0.749767 O\n0.238800 0.707739 0.749881 O\n0.761252 0.292285 0.250277 O\n0.761316 0.792258 0.250108 O\n0.191767 0.223280 0.249976 O\n0.191931 0.723283 0.249412 O\n0.808198 0.276719 0.750068 O\n0.808190 0.776719 0.750586 O\n0.200147 0.090490 0.052962 O\n0.203629 0.591143 0.053753 O\n0.202171 0.090645 0.447053 O\n0.199007 0.590124 0.447748 O\n0.797585 0.409278 0.553088 O\n0.801017 0.909899 0.552190 O\n0.800059 0.409573 0.947191 O\n0.796653 0.908875 0.946207 O\n0.785970 0.181192 0.549427 O\n0.786408 0.681333 0.549133 O\n0.785969 0.181201 0.950623 O\n0.785783 0.681058 0.950352 O\n0.213989 0.318794 0.049399 O\n0.214348 0.818933 0.049625 O\n0.214048 0.318812 0.450585 O\n0.213726 0.818668 0.450847 O\n",
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{
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{
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{
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"energy_per_atom": -2.81144199875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.49153599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.911000Z",
"spacegroup": 194
},
{
"id": "mp-775941",
"created_at": "2022-09-04T14:42:13.677294Z",
"structure_string": "Cr2 Ni3 Sb1 P6 O24\n1.0\n7.219649 -4.326630 0.000000\n7.219649 4.326630 0.000000\n4.626763 0.000000 7.031083\nCr Ni Sb P O\n2 3 1 6 24\ndirect\n0.994652 0.994652 0.994652 Cr\n0.500192 0.500192 0.500192 Cr\n0.854855 0.854855 0.854855 Ni\n0.643788 0.643788 0.643788 Ni\n0.357544 0.357544 0.357544 Ni\n0.143997 0.143997 0.143997 Sb\n0.255269 0.551658 0.949329 P\n0.744012 0.458236 0.050042 P\n0.458236 0.050042 0.744012 P\n0.050042 0.744012 0.458236 P\n0.949329 0.255269 0.551658 P\n0.551658 0.949329 0.255269 P\n0.897962 0.679072 0.485874 O\n0.679072 0.485874 0.897962 O\n0.935873 0.096226 0.749590 O\n0.485874 0.897962 0.679072 O\n0.988737 0.178748 0.392723 O\n0.747420 0.402070 0.561539 O\n0.749590 0.935873 0.096226 O\n0.561539 0.747420 0.402070 O\n0.824863 0.603104 0.011487 O\n0.402070 0.561539 0.747420 O\n0.908443 0.245797 0.064740 O\n0.603104 0.011487 0.824863 O\n0.392723 0.988737 0.178748 O\n0.096226 0.749590 0.935873 O\n0.599732 0.432696 0.255160 O\n0.178748 0.392723 0.988737 O\n0.432696 0.255160 0.599732 O\n0.245797 0.064740 0.908443 O\n0.255160 0.599732 0.432696 O\n0.011487 0.824863 0.603104 O\n0.504353 0.104070 0.326147 O\n0.064740 0.908443 0.245797 O\n0.326147 0.504353 0.104070 O\n0.104070 0.326147 0.504353 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P-Sb",
"density": 3.6732088017013353,
"density_atomic": 0.08195669549973134,
"volume": 439.2563631377501,
"volume_molar": 7.3479545792811285,
"formula_full": "Cr2 Ni3 Sb1 P6 O24",
"formula_reduced": "Cr2Ni3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -272.38376297,
"energy_per_atom": -7.5662156380555565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.27476297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9997059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.506000Z",
"spacegroup": 146
}
]
}