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{
"id": "mp-1105258",
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"structure_string": "Ca2 Cl4 O8\n1.0\n3.682283 -5.595285 0.917890\n-7.036768 1.734194 0.307324\n-0.096225 0.049843 -8.123046\nCa Cl O\n2 4 8\ndirect\n0.129115 0.203107 0.267449 Ca\n0.870885 0.796893 0.732551 Ca\n0.663669 0.336083 0.972946 Cl\n0.336331 0.663917 0.027054 Cl\n0.740359 0.689974 0.376799 Cl\n0.259641 0.310026 0.623201 Cl\n0.877010 0.878896 0.020401 O\n0.122990 0.121104 0.979599 O\n0.420389 0.057147 0.308030 O\n0.579611 0.942853 0.691970 O\n0.152316 0.525526 0.169155 O\n0.847684 0.474474 0.830845 O\n0.674727 0.171290 0.353936 O\n0.325273 0.828710 0.646064 O\n",
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{
"id": "mp-1105257",
"created_at": "2022-09-04T14:42:52.677182Z",
"structure_string": "Cs1 Cr1 H8 N2 O8\n1.0\n-3.562537 -3.562537 4.257125\n-3.562537 3.562537 -4.257125\n3.562537 -3.562537 -4.257125\nCs Cr H N O\n1 1 8 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Cr\n0.626667 0.302329 0.688040 H\n0.373333 0.061374 0.675662 H\n0.385711 0.697671 0.324338 H\n0.614289 0.938626 0.311960 H\n0.614289 0.311960 0.938626 H\n0.385711 0.324338 0.697671 H\n0.626667 0.688040 0.302329 H\n0.373333 0.675662 0.061374 H\n0.500000 0.250000 0.750000 N\n0.500000 0.750000 0.250000 N\n0.732092 0.525798 0.525798 O\n0.267908 0.793706 0.793706 O\n0.000000 0.474202 0.206294 O\n0.000000 0.206294 0.474202 O\n0.610324 0.310495 0.310495 O\n0.389676 0.700171 0.700171 O\n0.000000 0.689505 0.299829 O\n0.000000 0.299829 0.689505 O\n",
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"elements": [
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"formula_full": "Cs1 Cr1 H8 N2 O8",
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"updated_at": "2021-11-28T01:36:02.911000Z",
"spacegroup": 121
},
{
"id": "mp-1105256",
"created_at": "2022-09-04T14:41:57.360132Z",
"structure_string": "La2 Cu8 P6\n1.0\n5.789027 0.000000 0.000000\n0.000000 5.789027 0.000000\n0.000000 0.000000 7.366410\nLa Cu P\n2 8 6\ndirect\n0.000000 0.500000 0.980487 La\n0.500000 0.000000 0.019513 La\n0.767452 0.732548 0.326842 Cu\n0.232548 0.732548 0.326842 Cu\n0.767452 0.267452 0.326842 Cu\n0.232548 0.267452 0.326842 Cu\n0.732548 0.767452 0.673158 Cu\n0.267452 0.767452 0.673158 Cu\n0.732548 0.232548 0.673158 Cu\n0.267452 0.232548 0.673158 Cu\n0.000000 0.000000 0.153739 P\n0.500000 0.500000 0.153739 P\n0.500000 0.500000 0.846261 P\n0.000000 0.000000 0.846261 P\n0.000000 0.500000 0.524423 P\n0.500000 0.000000 0.475577 P\n",
"nsites": 16,
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"elements": [
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"density": 6.538196014407989,
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"volume": 246.86927260894456,
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"formula_full": "La2 Cu8 P6",
"formula_reduced": "LaCu4P3",
"formula_anonymous": "AB3C4",
"energy": -83.01539116,
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},
{
"id": "mp-1105253",
"created_at": "2022-09-04T14:48:12.324767Z",
"structure_string": "Gd2 Re8 Si4\n1.0\n7.431617 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 0.000000 4.144465\nGd Re Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.593127 0.158536 0.500000 Re\n0.406873 0.841464 0.500000 Re\n0.093127 0.341464 0.000000 Re\n0.906873 0.658536 0.000000 Re\n0.158536 0.593127 0.500000 Re\n0.841464 0.406873 0.500000 Re\n0.341464 0.093127 0.000000 Re\n0.658536 0.906873 0.000000 Re\n0.710837 0.710837 0.500000 Si\n0.289163 0.289163 0.500000 Si\n0.210837 0.789163 0.000000 Si\n0.789163 0.210837 0.000000 Si\n",
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"density": 13.903442734074664,
"density_atomic": 0.06116358321844548,
"volume": 228.89437248957537,
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"formula_full": "Gd2 Re8 Si4",
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"updated_at": "2021-11-28T01:38:33.953000Z",
"spacegroup": 136
},
{
"id": "mp-1105252",
"created_at": "2022-09-04T14:41:02.496155Z",
"structure_string": "Pr6 Bi8 Au6\n1.0\n-5.187953 5.187953 5.187953\n5.187953 -5.187953 5.187953\n5.187953 5.187953 -5.187953\nPr Bi Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Pr\n0.625000 0.750000 0.375000 Pr\n0.250000 0.125000 0.875000 Pr\n0.750000 0.375000 0.625000 Pr\n0.125000 0.875000 0.250000 Pr\n0.375000 0.625000 0.750000 Pr\n0.676194 0.500000 0.000000 Bi\n0.500000 0.000000 0.676194 Bi\n0.000000 0.676194 0.500000 Bi\n0.823806 0.823806 0.823806 Bi\n0.500000 0.000000 0.176194 Bi\n0.176194 0.500000 0.000000 Bi\n0.000000 0.176194 0.500000 Bi\n0.323806 0.323806 0.323806 Bi\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
"nsites": 20,
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"elements": [
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"density": 10.997544570618105,
"density_atomic": 0.03580815176001664,
"volume": 558.5320385715072,
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"formula_full": "Pr6 Bi8 Au6",
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"updated_at": "2021-11-28T01:34:59.381000Z",
"spacegroup": 220
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{
"id": "mp-1105248",
"created_at": "2022-09-04T14:47:21.443215Z",
"structure_string": "Sm6 Bi8 Au6\n1.0\n-5.135391 5.135391 5.135391\n5.135391 -5.135391 5.135391\n5.135391 5.135391 -5.135391\nSm Bi Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Sm\n0.625000 0.750000 0.375000 Sm\n0.250000 0.125000 0.875000 Sm\n0.750000 0.375000 0.625000 Sm\n0.125000 0.875000 0.250000 Sm\n0.375000 0.625000 0.750000 Sm\n0.677470 0.500000 0.000000 Bi\n0.500000 0.000000 0.677470 Bi\n0.000000 0.677470 0.500000 Bi\n0.822530 0.822530 0.822530 Bi\n0.500000 0.000000 0.177470 Bi\n0.177470 0.500000 0.000000 Bi\n0.000000 0.177470 0.500000 Bi\n0.322530 0.322530 0.322530 Bi\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
"nsites": 20,
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"density": 11.51254442519201,
"density_atomic": 0.03691895990475425,
"volume": 541.7270706324664,
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"formula_full": "Sm6 Bi8 Au6",
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"updated_at": "2021-11-28T01:38:01.330000Z",
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},
{
"id": "mp-1105247",
"created_at": "2022-09-04T14:40:09.185181Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.838793 0.000000 -0.021440\n0.000000 5.945887 0.000000\n-0.006321 0.000000 8.290879\nSr Ca W O\n4 2 2 12\ndirect\n0.490377 0.041631 0.249079 Sr\n0.990377 0.458369 0.749079 Sr\n0.509623 0.958369 0.750921 Sr\n0.009623 0.541631 0.250921 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.415311 0.528189 0.727127 O\n0.915311 0.971811 0.227127 O\n0.584689 0.471811 0.272873 O\n0.084689 0.028189 0.772873 O\n0.230692 0.311828 0.458488 O\n0.730692 0.188172 0.958488 O\n0.769308 0.688172 0.541512 O\n0.269308 0.811828 0.041512 O\n0.316215 0.769120 0.451325 O\n0.816215 0.730880 0.951325 O\n0.683785 0.230880 0.548675 O\n0.183785 0.269120 0.048675 O\n",
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"elements": [
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"volume": 287.83201040976,
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"formula_full": "Sr4 Ca2 W2 O12",
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{
"id": "mp-1105243",
"created_at": "2022-09-04T14:44:53.031146Z",
"structure_string": "Mn6 Re2 O12\n1.0\n5.358758 0.024229 -0.002250\n0.024651 5.453548 -0.016850\n0.003903 -0.024216 7.830883\nMn Re O\n6 2 12\ndirect\n0.499908 0.999973 0.500010 Mn\n0.999982 0.954584 0.755710 Mn\n0.999924 0.045413 0.244290 Mn\n0.000184 0.500005 0.999984 Mn\n0.495423 0.551053 0.259549 Mn\n0.504739 0.448920 0.740441 Mn\n0.999994 0.499990 0.499989 Re\n0.500011 0.999985 0.000041 Re\n0.158817 0.798556 0.425108 O\n0.655184 0.700072 0.925459 O\n0.841043 0.201433 0.574918 O\n0.344851 0.299937 0.074529 O\n0.308288 0.328789 0.443804 O\n0.807840 0.170579 0.943573 O\n0.691619 0.671203 0.556150 O\n0.192236 0.829564 0.056451 O\n0.621071 0.928407 0.233324 O\n0.121882 0.572978 0.733483 O\n0.378857 0.071560 0.766676 O\n0.878148 0.426999 0.266509 O\n",
"nsites": 20,
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"formula_full": "Mn6 Re2 O12",
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"updated_at": "2021-11-28T01:36:54.844000Z",
"spacegroup": 14
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{
"id": "mp-1105241",
"created_at": "2022-09-04T14:41:25.857119Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n-3.753539 3.753539 3.753539\n3.753539 -3.753539 3.753539\n3.753539 3.753539 -3.753539\nMn Cd O\n7 1 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.179338 0.869969 0.690631 O\n0.820662 0.130031 0.309369 O\n0.820662 0.511294 0.690631 O\n0.179338 0.488706 0.309369 O\n0.869969 0.690631 0.179338 O\n0.130031 0.309369 0.820662 O\n0.511294 0.690631 0.820662 O\n0.488706 0.309369 0.179338 O\n0.690631 0.179338 0.869969 O\n0.309369 0.820662 0.130031 O\n0.690631 0.820662 0.511294 O\n0.309369 0.179338 0.488706 O\n",
"nsites": 20,
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"density": 5.4083737029344086,
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"volume": 211.5352700307421,
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"formula_full": "Mn7 Cd1 O12",
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{
"id": "mp-1105240",
"created_at": "2022-09-04T14:43:23.711231Z",
"structure_string": "K2 Nd2 Mn2 W2 O12\n1.0\n5.662192 0.000000 -0.055427\n0.000000 5.758181 0.000000\n0.003698 0.000000 8.270383\nK Nd Mn W O\n2 2 2 2 12\ndirect\n0.245325 0.753420 0.001989 K\n0.754675 0.253420 0.998011 K\n0.255129 0.822633 0.500965 Nd\n0.744871 0.322633 0.499035 Nd\n0.747572 0.777952 0.246469 Mn\n0.252428 0.277952 0.753531 Mn\n0.760661 0.769018 0.748851 W\n0.239339 0.269018 0.251149 W\n0.551930 0.033243 0.687849 O\n0.448070 0.533243 0.312151 O\n0.516433 0.065977 0.313374 O\n0.483567 0.565977 0.686626 O\n0.963717 0.459964 0.245739 O\n0.036283 0.959964 0.754261 O\n0.940054 0.483675 0.757770 O\n0.059946 0.983675 0.242230 O\n0.836243 0.740465 0.504690 O\n0.163757 0.240465 0.495310 O\n0.708496 0.777053 0.972056 O\n0.291504 0.277053 0.027944 O\n",
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{
"id": "mp-1105239",
"created_at": "2022-09-04T14:42:02.165427Z",
"structure_string": "Dy2 Tl2 P4 Se12\n1.0\n7.654024 0.000000 0.000000\n0.000000 6.873666 0.000000\n0.000000 0.193612 10.430021\nDy Tl P Se\n2 2 4 12\ndirect\n0.496726 0.282788 0.502174 Dy\n0.996726 0.717212 0.497826 Dy\n0.220116 0.816391 0.992372 Tl\n0.720116 0.183609 0.007628 Tl\n0.009687 0.186480 0.673130 P\n0.509687 0.813520 0.326870 P\n0.227666 0.310567 0.793658 P\n0.727666 0.689433 0.206342 P\n0.413013 0.090580 0.247093 Se\n0.913013 0.909420 0.752907 Se\n0.439860 0.101268 0.765977 Se\n0.939860 0.898732 0.234023 Se\n0.135605 0.126996 0.482866 Se\n0.635605 0.873004 0.517134 Se\n0.135545 0.347014 0.987044 Se\n0.635545 0.652986 0.012956 Se\n0.810039 0.423851 0.666145 Se\n0.310039 0.576149 0.333855 Se\n0.304763 0.566168 0.667882 Se\n0.804763 0.433832 0.332118 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Dy",
"Tl",
"P",
"Se"
],
"chemical_system": "Dy-P-Se-Tl",
"density": 5.462690297432552,
"density_atomic": 0.03644740123215969,
"volume": 548.7359681038884,
"volume_molar": 16.52282619998243,
"formula_full": "Dy2 Tl2 P4 Se12",
"formula_reduced": "DyTl(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -95.75019348,
"energy_per_atom": -4.787509674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.08619348,
"band_gap": 1.5375,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.662000Z",
"spacegroup": 4
},
{
"id": "mp-1105237",
"created_at": "2022-09-04T14:45:34.736231Z",
"structure_string": "Sr4 Yb2 Sb2 O12\n1.0\n5.885619 0.000000 -0.011376\n0.000000 5.936724 0.000000\n0.003615 0.000000 8.333239\nSr Yb Sb O\n4 2 2 12\ndirect\n0.492252 0.536695 0.249886 Sr\n0.992252 0.963305 0.749886 Sr\n0.507748 0.463305 0.750114 Sr\n0.007748 0.036695 0.250114 Sr\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.229165 0.801679 0.459541 O\n0.729165 0.698321 0.959541 O\n0.770835 0.198321 0.540459 O\n0.270835 0.301679 0.040459 O\n0.194553 0.771418 0.044029 O\n0.694553 0.728582 0.544029 O\n0.805447 0.228582 0.955971 O\n0.305447 0.271418 0.455971 O\n0.580289 0.975941 0.266306 O\n0.080289 0.524059 0.766306 O\n0.419711 0.024059 0.733694 O\n0.919711 0.475941 0.233694 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Yb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr-Yb",
"density": 6.456099982935673,
"density_atomic": 0.06868735450813439,
"volume": 291.1744111156803,
"volume_molar": 8.767466447243677,
"formula_full": "Sr4 Yb2 Sb2 O12",
"formula_reduced": "Sr2YbSbO6",
"formula_anonymous": "ABC2D6",
"energy": -133.76147386,
"energy_per_atom": -6.688073693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.51747386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0013068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.176000Z",
"spacegroup": 14
}
]
}