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{
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"results": [
{
"id": "mp-505629",
"created_at": "2022-09-04T14:44:10.076725Z",
"structure_string": "Cr12 Si4 Ni8\n1.0\n0.000000 5.188652 5.188652\n5.188652 0.000000 5.188652\n5.188652 5.188652 0.000000\nCr Si Ni\n12 4 8\ndirect\n0.922274 0.922274 0.577726 Cr\n0.672274 0.327726 0.327726 Cr\n0.327726 0.672274 0.672274 Cr\n0.672274 0.672274 0.327726 Cr\n0.672274 0.327726 0.672274 Cr\n0.327726 0.672274 0.327726 Cr\n0.577726 0.922274 0.577726 Cr\n0.577726 0.922274 0.922274 Cr\n0.922274 0.577726 0.577726 Cr\n0.922274 0.577726 0.922274 Cr\n0.327726 0.327726 0.672274 Cr\n0.577726 0.577726 0.922274 Cr\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.914912 0.255265 0.914912 Ni\n0.335088 0.335088 0.994735 Ni\n0.994735 0.335088 0.335088 Ni\n0.335088 0.335088 0.335088 Ni\n0.255265 0.914912 0.914912 Ni\n0.914912 0.914912 0.914912 Ni\n0.914912 0.914912 0.255265 Ni\n0.335088 0.994735 0.335088 Ni\n",
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"formula_full": "Cr12 Si4 Ni8",
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{
"id": "mp-777331",
"created_at": "2022-09-04T14:44:10.076970Z",
"structure_string": "Na4 Ni7 O16\n1.0\n7.097340 0.000000 0.000000\n3.186119 6.391497 0.000000\n1.636094 2.231848 6.985608\nNa Ni O\n4 7 16\ndirect\n0.037318 0.459795 0.668513 Na\n0.598206 0.896817 0.186694 Na\n0.382277 0.632587 0.119207 Na\n0.162324 0.347626 0.102699 Na\n0.000622 0.004342 0.996981 Ni\n0.624001 0.371563 0.875279 Ni\n0.252583 0.755085 0.743424 Ni\n0.872170 0.119894 0.627084 Ni\n0.500831 0.494638 0.504471 Ni\n0.124672 0.875837 0.375015 Ni\n0.749995 0.244429 0.253208 Ni\n0.105852 0.722474 0.979483 O\n0.867093 0.303639 0.993608 O\n0.510549 0.672143 0.828114 O\n0.005260 0.825586 0.628681 O\n0.756429 0.071904 0.881355 O\n0.372267 0.454102 0.763129 O\n0.747298 0.413177 0.623421 O\n0.374032 0.796718 0.485004 O\n0.884487 0.946730 0.252083 O\n0.116299 0.055662 0.740281 O\n0.628904 0.196624 0.507066 O\n0.246672 0.574942 0.411888 O\n0.651899 0.524453 0.271936 O\n0.222126 0.971518 0.120433 O\n0.991648 0.171380 0.374292 O\n0.525932 0.285286 0.129642 O\n",
"nsites": 27,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.976270157877804,
"density_atomic": 0.08520426857163228,
"volume": 316.88553229349964,
"volume_molar": 7.067886223255483,
"formula_full": "Na4 Ni7 O16",
"formula_reduced": "Na4Ni7O16",
"formula_anonymous": "A4B7C16",
"energy": -151.9186848,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.039000Z",
"spacegroup": 1
},
{
"id": "mp-1183815",
"created_at": "2022-09-04T14:44:10.097595Z",
"structure_string": "Dy1 Ag3\n1.0\n-2.210945 2.210945 4.236600\n2.210945 -2.210945 4.236600\n2.210945 2.210945 -4.236600\nDy Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Dy",
"density": 9.744184464476952,
"density_atomic": 0.0482866037118466,
"volume": 82.83871079171888,
"volume_molar": 12.471659419116554,
"formula_full": "Dy1 Ag3",
"formula_reduced": "DyAg3",
"formula_anonymous": "AB3",
"energy": -14.02714628,
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"updated_at": "2021-11-28T01:36:31.513000Z",
"spacegroup": 139
},
{
"id": "mp-769005",
"created_at": "2022-09-04T14:44:10.100194Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n14.303654 0.000000 0.000000\n0.000000 7.687991 0.000000\n0.000000 2.027155 11.938347\nBa Y Cl\n8 4 28\ndirect\n0.565626 0.328289 0.170556 Ba\n0.878604 0.194633 0.209243 Ba\n0.378604 0.805367 0.290757 Ba\n0.065626 0.671711 0.329444 Ba\n0.934374 0.328289 0.670556 Ba\n0.621396 0.194633 0.709243 Ba\n0.121396 0.805367 0.790757 Ba\n0.434374 0.671711 0.829444 Ba\n0.206416 0.162768 0.015205 Y\n0.706416 0.837232 0.484795 Y\n0.293584 0.162768 0.515205 Y\n0.793584 0.837232 0.984795 Y\n0.188298 0.827101 0.113311 Cl\n0.374294 0.151546 0.108497 Cl\n0.435234 0.635381 0.092023 Cl\n0.942321 0.858449 0.114454 Cl\n0.090189 0.321279 0.140334 Cl\n0.702998 0.998541 0.137802 Cl\n0.756515 0.525690 0.115586 Cl\n0.256515 0.474310 0.384414 Cl\n0.202998 0.001459 0.362198 Cl\n0.590189 0.678721 0.359666 Cl\n0.442321 0.141551 0.385546 Cl\n0.935234 0.364619 0.407977 Cl\n0.874294 0.848454 0.391503 Cl\n0.688298 0.172899 0.386689 Cl\n0.311702 0.827101 0.613311 Cl\n0.125706 0.151546 0.608497 Cl\n0.064766 0.635381 0.592023 Cl\n0.557679 0.858449 0.614454 Cl\n0.409811 0.321279 0.640334 Cl\n0.797002 0.998541 0.637802 Cl\n0.743485 0.525690 0.615586 Cl\n0.243485 0.474310 0.884414 Cl\n0.297002 0.001459 0.862198 Cl\n0.909811 0.678721 0.859666 Cl\n0.057679 0.141551 0.885546 Cl\n0.564766 0.364619 0.907977 Cl\n0.625706 0.848454 0.891503 Cl\n0.811702 0.172899 0.886689 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.095033907350473,
"density_atomic": 0.030468840754849118,
"volume": 1312.81660243782,
"volume_molar": 19.764915929863776,
"formula_full": "Ba8 Y4 Cl28",
"formula_reduced": "Ba2YCl7",
"formula_anonymous": "AB2C7",
"energy": -205.57385913,
"energy_per_atom": -5.139346478249999,
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"updated_at": "2021-11-28T01:36:36.432000Z",
"spacegroup": 14
},
{
"id": "mp-697075",
"created_at": "2022-09-04T14:44:10.101259Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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],
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"density": 6.159360686415235,
"density_atomic": 0.07338108992875714,
"volume": 381.56969359795715,
"volume_molar": 8.20666573070346,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -164.68123261,
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"updated_at": "2021-11-28T01:36:27.469000Z",
"spacegroup": 227
},
{
"id": "mp-6632",
"created_at": "2022-09-04T14:44:10.105815Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n8.116282 4.099035 0.000000\n-8.116282 4.099035 0.000000\n0.000000 0.665821 3.509739\nCa B O F\n5 3 9 1\ndirect\n0.738021 0.382316 0.996046 Ca\n0.065157 0.301492 0.652148 Ca\n0.301492 0.065157 0.652148 Ca\n0.382316 0.738021 0.996046 Ca\n0.793057 0.793057 0.363255 Ca\n0.680389 0.073223 0.406810 B\n0.440521 0.440521 0.035676 B\n0.073223 0.680389 0.406810 B\n0.612469 0.612469 0.948864 O\n0.593643 0.885050 0.421226 O\n0.280048 0.428170 0.079867 O\n0.858647 0.205200 0.205494 O\n0.428170 0.280048 0.079867 O\n0.205200 0.858647 0.205494 O\n0.592219 0.136992 0.590033 O\n0.136992 0.592219 0.590033 O\n0.885050 0.593643 0.421226 O\n0.999786 0.999786 0.751355 F\n",
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"density_atomic": 0.07707773305962559,
"volume": 233.53048001652573,
"volume_molar": 7.813074568943807,
"formula_full": "Ca5 B3 O9 F1",
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{
"id": "mp-1078391",
"created_at": "2022-09-04T14:44:10.110119Z",
"structure_string": "Ca1 Zn1 C2 O6\n1.0\n5.622344 -2.433015 0.000000\n5.622344 2.433015 0.000000\n4.569480 0.000000 4.080461\nCa Zn C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n0.242541 0.242541 0.242541 C\n0.757459 0.757459 0.757459 C\n0.494747 0.964090 0.273567 O\n0.964090 0.273567 0.494747 O\n0.273567 0.494747 0.964090 O\n0.505253 0.035910 0.726433 O\n0.035910 0.726433 0.505253 O\n0.726433 0.505253 0.035910 O\n",
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"formula_full": "Ca1 Zn1 C2 O6",
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{
"id": "mp-1097601",
"created_at": "2022-09-04T14:44:10.112410Z",
"structure_string": "Ga1 Cu1 Ni2\n1.0\n-7.835762 0.000000 -4.523979\n-7.838761 -0.100173 4.529174\n-5.177619 7.426674 -0.080059\nGa Cu Ni\n1 1 2\ndirect\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.744797 0.000000 0.000000 Ni\n0.255203 0.000000 0.000000 Ni\n",
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"formula_full": "Ga1 Cu1 Ni2",
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"updated_at": "2021-11-28T01:36:28.309000Z",
"spacegroup": 71
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{
"id": "mp-1445377",
"created_at": "2022-09-04T14:44:12.484791Z",
"structure_string": "Y2 Mo2 O6\n1.0\n1.816159 -3.145680 0.000000\n1.816159 3.145680 0.000000\n0.000000 0.000000 12.629857\nY Mo O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.419690 O\n0.666667 0.333333 0.919690 O\n0.666667 0.333333 0.580310 O\n0.333333 0.666667 0.080310 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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"energy": -91.2989572,
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{
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