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"results": [
{
"id": "mp-17012",
"created_at": "2022-09-04T14:44:03.950594Z",
"structure_string": "Sr8 V4 N12\n1.0\n5.537001 2.877809 0.000000\n-5.537001 2.877809 0.000000\n0.000000 0.169654 12.360472\nSr V N\n8 4 12\ndirect\n0.555029 0.949937 0.854245 Sr\n0.949937 0.555029 0.354245 Sr\n0.444971 0.050063 0.145755 Sr\n0.050063 0.444971 0.645755 Sr\n0.645475 0.866602 0.422567 Sr\n0.133398 0.354525 0.077433 Sr\n0.354525 0.133398 0.577433 Sr\n0.866602 0.645475 0.922567 Sr\n0.741154 0.746584 0.663950 V\n0.258846 0.253416 0.336050 V\n0.253416 0.258846 0.836050 V\n0.746584 0.741154 0.163950 V\n0.673526 0.852555 0.046146 N\n0.147445 0.326474 0.453854 N\n0.326474 0.147445 0.953854 N\n0.852555 0.673526 0.546146 N\n0.979771 0.020229 0.250000 N\n0.020229 0.979771 0.750000 N\n0.447040 0.552960 0.250000 N\n0.120780 0.442346 0.867338 N\n0.442346 0.120780 0.367338 N\n0.879220 0.557654 0.132662 N\n0.557654 0.879220 0.632662 N\n0.552960 0.447040 0.750000 N\n",
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"elements": [
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],
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"density": 4.522398557797356,
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"volume": 393.9141841063559,
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"formula_full": "Sr8 V4 N12",
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"formula_anonymous": "AB2C3",
"energy": -181.17890865,
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"spacegroup": 15
},
{
"id": "mp-1233973",
"created_at": "2022-09-04T14:44:03.975367Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.613903 -0.014310 0.030808\n4.287260 -7.580382 -0.007971\n4.253208 -2.565726 -7.104555\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.877673 0.376035 0.377023 Mg\n0.592284 0.135361 0.136448 V\n0.002827 0.998969 -0.002014 Cr\n0.473569 0.509579 0.507070 Cr\n0.033571 0.654765 0.658595 Fe\n0.428620 0.858261 0.855497 Fe\n0.232480 0.253361 0.252554 Fe\n0.246267 0.256044 0.549566 P\n0.237009 0.947626 0.255963 P\n0.246045 0.552784 0.944272 P\n0.725274 0.467636 0.055434 P\n0.731277 0.051211 0.755688 P\n0.725317 0.754384 0.468064 P\n0.063772 0.110196 0.315692 O\n0.071461 0.504780 0.108692 O\n0.070193 0.316445 0.499030 O\n0.230568 0.099603 0.742925 O\n0.417575 0.198627 0.382543 O\n0.266435 0.420491 0.557528 O\n0.217003 0.928792 0.098380 O\n0.260061 0.753407 0.419233 O\n0.551103 0.609619 0.997816 O\n0.263422 0.558579 0.752540 O\n0.765076 0.265230 0.072716 O\n0.557782 0.993096 0.847260 O\n0.411469 -0.000255 0.197331 O\n0.232347 0.746193 0.917957 O\n0.683992 0.463910 0.255457 O\n0.419408 0.383400 -0.002263 O\n0.686968 0.252406 0.604283 O\n0.776593 0.065423 0.904621 O\n0.681847 0.602390 0.462363 O\n0.554792 0.844798 0.606494 O\n0.766339 0.903096 0.264306 O\n0.905638 0.669163 0.518452 O\n0.903641 0.517992 0.909364 O\n0.909051 0.906291 0.674997 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.2806642195095015,
"density_atomic": 0.07975054667478808,
"volume": 463.9466629724933,
"volume_molar": 7.551221917709823,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.89780658,
"energy_per_atom": -8.024265042702703,
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"updated_at": "2021-11-28T01:36:24.314000Z",
"spacegroup": 1
},
{
"id": "mp-1213418",
"created_at": "2022-09-04T14:44:03.353244Z",
"structure_string": "Cs2 Ho2 Nb12 Br36\n1.0\n4.966340 -8.601953 0.000000\n4.966340 8.601953 0.000000\n0.000000 0.000000 18.544895\nCs Ho Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.850425 0.038824 0.565043 Nb\n0.149575 0.961176 0.434957 Nb\n0.961176 0.811601 0.565043 Nb\n0.850425 0.811601 0.934957 Nb\n0.038824 0.188399 0.434957 Nb\n0.149575 0.188399 0.065043 Nb\n0.188399 0.149575 0.565043 Nb\n0.961176 0.149575 0.934957 Nb\n0.811601 0.850425 0.434957 Nb\n0.038824 0.850425 0.065043 Nb\n0.188399 0.038824 0.934957 Nb\n0.811601 0.961176 0.065043 Nb\n0.636686 0.086226 0.661760 Br\n0.363314 0.913774 0.338240 Br\n0.913774 0.550460 0.661760 Br\n0.636686 0.550460 0.838240 Br\n0.086226 0.449540 0.338240 Br\n0.363314 0.449540 0.161760 Br\n0.449540 0.363314 0.661760 Br\n0.913774 0.363314 0.838240 Br\n0.550460 0.636686 0.338240 Br\n0.086226 0.636686 0.161760 Br\n0.449540 0.086226 0.838240 Br\n0.550460 0.913774 0.161760 Br\n0.046684 0.232314 0.659471 Br\n0.953316 0.767686 0.340529 Br\n0.767686 0.814370 0.659471 Br\n0.046684 0.814370 0.840529 Br\n0.232314 0.185630 0.340529 Br\n0.953316 0.185630 0.159471 Br\n0.185630 0.953316 0.659471 Br\n0.767686 0.953316 0.840529 Br\n0.814370 0.046684 0.340529 Br\n0.232314 0.046684 0.159471 Br\n0.185630 0.232314 0.840529 Br\n0.814370 0.767686 0.159471 Br\n0.276641 0.416017 0.501111 Br\n0.723359 0.583983 0.498889 Br\n0.583983 0.860625 0.501111 Br\n0.276641 0.860625 0.998889 Br\n0.416017 0.139375 0.498889 Br\n0.723359 0.139375 0.001111 Br\n0.139375 0.723359 0.501111 Br\n0.583983 0.723359 0.998889 Br\n0.860625 0.276641 0.498889 Br\n0.416017 0.276641 0.001111 Br\n0.139375 0.416017 0.998889 Br\n0.860625 0.583983 0.001111 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Ho",
"Nb",
"Br"
],
"chemical_system": "Br-Cs-Ho-Nb",
"density": 4.807271713603186,
"density_atomic": 0.03281825275928406,
"volume": 1584.4841095414367,
"volume_molar": 18.349973730080368,
"formula_full": "Cs2 Ho2 Nb12 Br36",
"formula_reduced": "CsHo(NbBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -269.85450694,
"energy_per_atom": -5.189509748846154,
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"energy_uncorrected": -250.63050694,
"band_gap": 0.9589,
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"updated_at": "2021-11-28T01:36:37.115000Z",
"spacegroup": 163
},
{
"id": "mp-765984",
"created_at": "2022-09-04T14:44:03.454577Z",
"structure_string": "Li4 V4 Si12 O32\n1.0\n-3.107191 -0.927789 6.421328\n0.289041 12.794036 -0.253301\n-8.086542 -0.153809 -0.211759\nLi V Si O\n4 4 12 32\ndirect\n0.180366 0.465101 0.212434 Li\n0.180136 0.965327 0.712586 Li\n0.819637 0.534898 0.787570 Li\n0.819858 0.034673 0.287420 Li\n0.808285 0.348132 0.502093 V\n0.191720 0.651852 0.497840 V\n0.808197 0.848227 0.001947 V\n0.191811 0.151783 0.998049 V\n0.718823 0.397551 0.173373 Si\n0.718733 0.897539 0.673313 Si\n0.281176 0.602457 0.826623 Si\n0.281266 0.102460 0.326697 Si\n0.619639 0.615149 0.171593 Si\n0.619633 0.115161 0.671645 Si\n0.380374 0.384857 0.828402 Si\n0.380358 0.884835 0.328364 Si\n0.734531 0.179575 0.006929 Si\n0.734451 0.679587 0.506823 Si\n0.265465 0.820423 0.993077 Si\n0.265541 0.320413 0.493184 Si\n0.881560 0.416574 0.267318 O\n0.881467 0.916639 0.767288 O\n0.118446 0.583432 0.732676 O\n0.118536 0.083368 0.232718 O\n0.728144 0.653415 0.310690 O\n0.728080 0.153326 0.810813 O\n0.271857 0.346597 0.689312 O\n0.271907 0.846680 0.189193 O\n0.491997 0.363173 0.335895 O\n0.491833 0.863258 0.835772 O\n0.508011 0.636828 0.664104 O\n0.508161 0.136737 0.164238 O\n0.368491 0.587622 0.280452 O\n0.368481 0.087660 0.780410 O\n0.631527 0.412368 0.719523 O\n0.631516 0.912335 0.219599 O\n0.904728 0.122786 0.036704 O\n0.904629 0.622860 0.536749 O\n0.095272 0.877213 0.963297 O\n0.095364 0.377141 0.463254 O\n0.709579 0.505397 0.072335 O\n0.709639 0.005464 0.572227 O\n0.290443 0.494605 0.927660 O\n0.290354 0.994537 0.427782 O\n0.779094 0.308689 0.017777 O\n0.779013 0.808746 0.517684 O\n0.220900 0.691309 0.982240 O\n0.220996 0.191252 0.482320 O\n0.696275 0.701939 0.007339 O\n0.696254 0.201915 0.507388 O\n0.303719 0.298064 0.992664 O\n0.303729 0.798072 0.492612 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.675448678600257,
"density_atomic": 0.07753741328395698,
"volume": 670.6439871751454,
"volume_molar": 7.766754789646848,
"formula_full": "Li4 V4 Si12 O32",
"formula_reduced": "LiVSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -422.63110799,
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"updated_at": "2021-11-28T01:36:28.349000Z",
"spacegroup": 2
},
{
"id": "mp-1246171",
"created_at": "2022-09-04T14:44:03.509381Z",
"structure_string": "Ca14 Zr2 N12\n1.0\n0.000000 -6.396000 0.000000\n-5.897204 -3.198000 -6.537317\n5.897204 -3.198000 -6.537317\nCa Zr N\n14 2 12\ndirect\n0.280905 0.957904 0.042096 Ca\n0.719095 0.042096 0.957904 Ca\n0.219095 0.457904 0.542096 Ca\n0.780905 0.542096 0.457904 Ca\n0.734142 0.150805 0.606577 Ca\n0.508477 0.606577 0.150805 Ca\n0.765858 0.893423 0.349195 Ca\n0.991523 0.349195 0.893423 Ca\n0.265858 0.849195 0.393423 Ca\n0.491523 0.393423 0.849195 Ca\n0.234142 0.106577 0.650805 Ca\n0.008477 0.650805 0.106577 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.030082 0.062185 0.279293 N\n0.628441 0.279293 0.062185 N\n0.469918 0.220707 0.437815 N\n0.871559 0.437815 0.220707 N\n0.969918 0.937815 0.720707 N\n0.371559 0.720707 0.937815 N\n0.530082 0.779293 0.562185 N\n0.128441 0.562185 0.779293 N\n0.879001 0.342976 0.657024 N\n0.120999 0.657024 0.342976 N\n0.620999 0.842976 0.157024 N\n0.379001 0.157024 0.842976 N\n",
"nsites": 28,
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],
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"density": 3.0695802057913943,
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"volume": 493.15580197365705,
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"formula_full": "Ca14 Zr2 N12",
"formula_reduced": "Ca7ZrN6",
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"energy": -175.89387195,
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"updated_at": "2021-11-28T01:36:19.253000Z",
"spacegroup": 72
},
{
"id": "mp-1113585",
"created_at": "2022-09-04T14:44:03.594559Z",
"structure_string": "Cs2 La1 Ag1 Cl6\n1.0\n0.000000 5.552262 5.552262\n5.552262 0.000000 5.552262\n5.552262 5.552262 0.000000\nCs La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ag\n0.749991 0.250009 0.250009 Cl\n0.250009 0.250009 0.749991 Cl\n0.250009 0.749991 0.749991 Cl\n0.250009 0.749991 0.250009 Cl\n0.749991 0.250009 0.749991 Cl\n0.749991 0.749991 0.250009 Cl\n",
"nsites": 10,
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"elements": [
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"La",
"Ag",
"Cl"
],
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"density": 3.518264337596617,
"density_atomic": 0.0292119231953247,
"volume": 342.32597193739286,
"volume_molar": 20.615351888107895,
"formula_full": "Cs2 La1 Ag1 Cl6",
"formula_reduced": "Cs2LaAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.98450264,
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"updated_at": "2021-11-28T01:36:21.452000Z",
"spacegroup": 225
},
{
"id": "mp-1099683",
"created_at": "2022-09-04T14:44:03.975043Z",
"structure_string": "Na4 Cr4 O10\n1.0\n-2.689580 2.785625 7.055628\n2.689580 -2.785625 7.055628\n2.689580 2.785625 -7.055628\nNa Cr O\n4 4 10\ndirect\n0.926131 0.393670 0.530597 Na\n0.073869 0.604465 0.467538 Na\n0.363073 0.893670 0.467538 Na\n0.636927 0.104465 0.530597 Na\n0.000000 0.010838 0.010838 Cr\n0.500000 0.510838 0.010838 Cr\n0.672209 0.703687 0.875895 Cr\n0.327791 0.203687 0.031478 Cr\n0.269914 0.278203 0.514671 O\n0.730086 0.244756 0.008289 O\n0.263532 0.778203 0.008289 O\n0.736468 0.744756 0.514671 O\n0.924113 0.887157 0.100280 O\n0.075887 0.176166 0.963044 O\n0.286877 0.387157 0.963044 O\n0.713123 0.676166 0.100280 O\n0.616804 0.365057 0.481861 O\n0.383196 0.865057 0.748253 O\n",
"nsites": 18,
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"elements": [
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"density": 3.611978126858374,
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"volume": 211.44761184240417,
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"formula_full": "Na4 Cr4 O10",
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"formula_anonymous": "A2B2C5",
"energy": -128.51884236,
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"spacegroup": 46
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{
"id": "mp-1209038",
"created_at": "2022-09-04T14:44:04.010874Z",
"structure_string": "Sm12 Co4 Sn2\n1.0\n-4.782164 4.955847 5.119475\n4.782164 -4.955847 5.119475\n4.782164 4.955847 -5.119475\nSm Co Sn\n12 4 2\ndirect\n0.185915 0.288714 0.474628 Sm\n0.814085 0.711286 0.525372 Sm\n0.185915 0.711286 0.897201 Sm\n0.814085 0.288714 0.102799 Sm\n0.438273 0.229988 0.208285 Sm\n0.561727 0.770012 0.791715 Sm\n0.021704 0.229988 0.791715 Sm\n0.978296 0.770012 0.208285 Sm\n0.317543 0.626074 0.308531 Sm\n0.682457 0.373926 0.691469 Sm\n0.317543 0.009012 0.691469 Sm\n0.682457 0.990988 0.308531 Sm\n0.107987 0.607987 0.500000 Co\n0.892013 0.392013 0.500000 Co\n0.372275 0.000000 0.372275 Co\n0.627725 0.000000 0.627725 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Sm-Sn",
"density": 7.792458871891804,
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"volume": 485.3195360388188,
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"formula_full": "Sm12 Co4 Sn2",
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{
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{
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"structure_string": "K2 Pt1 N4 O10\n1.0\n6.838442 0.000000 0.000000\n-0.474111 7.083025 0.000000\n-1.576973 -3.634846 6.113678\nK Pt N O\n2 1 4 10\ndirect\n0.887470 0.662011 0.159588 K\n0.112530 0.337989 0.840412 K\n0.500000 0.000000 0.500000 Pt\n0.315032 0.823534 0.376468 N\n0.684968 0.176466 0.623532 N\n0.754802 0.828910 0.542825 N\n0.245198 0.171090 0.457175 N\n0.225028 0.914292 0.175953 O\n0.774972 0.085708 0.824047 O\n0.286310 0.631975 0.498003 O\n0.713690 0.368025 0.501997 O\n0.803784 0.858232 0.379933 O\n0.196216 0.141768 0.620067 O\n0.859076 0.697516 0.732540 O\n0.140924 0.302484 0.267460 O\n0.548246 0.408756 0.047959 O\n0.451754 0.591244 0.952041 O\n",
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}