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{
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"results": [
{
"id": "mp-1234096",
"created_at": "2022-09-04T14:48:26.768510Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n8.144302 -0.812753 -2.898455\n-3.255589 7.257772 0.326891\n-0.762005 0.055760 5.081238\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.496049 0.997499 0.993223 Ca\n0.197122 0.641311 0.216334 Al\n0.795193 0.353841 0.770369 Al\n0.131294 0.456346 0.762507 H\n0.861125 0.538650 0.224561 H\n0.129488 0.747640 0.747149 H\n0.862156 0.246983 0.239312 H\n0.887881 0.876508 0.684707 Pb\n0.105160 0.119460 0.303246 Pb\n0.071018 0.450082 0.886011 O\n0.921343 0.544854 0.101000 O\n0.171041 0.825569 0.926382 O\n0.821109 0.169319 0.060173 O\n0.289938 0.824667 0.514143 F\n0.702270 0.170560 0.472353 F\n0.221479 0.469355 0.481429 F\n0.771135 0.525891 0.505507 F\n0.448553 0.737931 0.254845 F\n0.543728 0.257236 0.731751 F\n",
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"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
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},
{
"id": "mp-1341839",
"created_at": "2022-09-04T14:48:26.784060Z",
"structure_string": "Co2 Si4 O12\n1.0\n4.176096 4.662682 0.000000\n-4.176096 4.662682 0.000000\n0.000000 1.755631 4.985518\nCo Si O\n2 4 12\ndirect\n0.911380 0.088620 0.750000 Co\n0.088620 0.911380 0.250000 Co\n0.390719 0.208335 0.762591 Si\n0.791665 0.609281 0.737409 Si\n0.208335 0.390719 0.262591 Si\n0.609281 0.791665 0.237409 Si\n0.369839 0.346874 0.988134 O\n0.653126 0.630161 0.511866 O\n0.630161 0.653126 0.011866 O\n0.346874 0.369839 0.488134 O\n0.635811 0.088858 0.693547 O\n0.911142 0.364189 0.806453 O\n0.364189 0.911142 0.306453 O\n0.088858 0.635811 0.193547 O\n0.023388 0.194157 0.366773 O\n0.805843 0.976612 0.133227 O\n0.194157 0.023388 0.866773 O\n0.976612 0.805843 0.633227 O\n",
"nsites": 18,
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"elements": [
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"density": 3.610954328574505,
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"volume": 194.15409505796072,
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"formula_full": "Co2 Si4 O12",
"formula_reduced": "Co(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -137.56054583,
"energy_per_atom": -7.642252546111111,
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"band_gap": 0.3943000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.122000Z",
"spacegroup": 15
},
{
"id": "mp-1029945",
"created_at": "2022-09-04T14:48:27.002273Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.696921 -2.939154 0.000000\n1.696921 2.939154 0.000000\n0.000000 0.000000 38.808441\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.045604 Te\n0.333333 0.666667 0.421370 Te\n0.333333 0.666667 0.142224 Te\n0.333333 0.666667 0.518000 Te\n0.000000 0.000000 0.093900 Mo\n0.000000 0.000000 0.469664 Mo\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657539 W\n0.000000 0.000000 0.324506 Se\n0.000000 0.000000 0.239087 Se\n0.000000 0.000000 0.696389 S\n0.000000 0.000000 0.618676 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.542105820155676,
"density_atomic": 0.030998529145124132,
"volume": 387.1151416191475,
"volume_molar": 19.427182276315335,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -84.15343815,
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"updated_at": "2021-11-28T01:39:11.263000Z",
"spacegroup": 156
},
{
"id": "mp-1203850",
"created_at": "2022-09-04T14:48:25.596610Z",
"structure_string": "Ca6 Al4 S2 O32\n1.0\n4.596489 7.211289 0.000000\n-4.596489 7.211289 0.000000\n0.000000 0.854967 9.908483\nCa Al S O\n6 4 2 32\ndirect\n0.029049 0.482074 0.304750 Ca\n0.517926 0.970951 0.195250 Ca\n0.970951 0.517926 0.695250 Ca\n0.482074 0.029049 0.804750 Ca\n0.024500 0.975500 0.750000 Ca\n0.975500 0.024500 0.250000 Ca\n0.307856 0.097201 0.498939 Al\n0.902799 0.692144 0.001061 Al\n0.692144 0.902799 0.501061 Al\n0.097201 0.307856 0.998939 Al\n0.657360 0.342640 0.750000 S\n0.342640 0.657360 0.250000 S\n0.729304 0.991082 0.331193 O\n0.008918 0.270696 0.168807 O\n0.270696 0.008918 0.668807 O\n0.991082 0.729304 0.831193 O\n0.873043 0.924121 0.579449 O\n0.075879 0.126957 0.920551 O\n0.126957 0.075879 0.420551 O\n0.924121 0.873043 0.079449 O\n0.860607 0.679999 0.487231 O\n0.320001 0.139393 0.012769 O\n0.139393 0.320001 0.512769 O\n0.679999 0.860607 0.987231 O\n0.168901 0.677645 0.306769 O\n0.322355 0.831099 0.193231 O\n0.831099 0.322355 0.693231 O\n0.677645 0.168901 0.806769 O\n0.521759 0.413584 0.648330 O\n0.586416 0.478241 0.851670 O\n0.478241 0.586416 0.351670 O\n0.413584 0.521759 0.148330 O\n0.134225 0.694210 0.632684 O\n0.305790 0.865775 0.867316 O\n0.865775 0.305790 0.367316 O\n0.694210 0.134225 0.132684 O\n0.216613 0.285274 0.825342 O\n0.714726 0.783387 0.674658 O\n0.783387 0.714726 0.174658 O\n0.285274 0.216613 0.325342 O\n0.509586 0.106616 0.550185 O\n0.893384 0.490414 0.949815 O\n0.490414 0.893384 0.449815 O\n0.106616 0.509586 0.050185 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.337125587583679,
"density_atomic": 0.06698481871888826,
"volume": 656.8652545683901,
"volume_molar": 8.990306871281996,
"formula_full": "Ca6 Al4 S2 O32",
"formula_reduced": "Ca3Al2SO16",
"formula_anonymous": "AB2C3D16",
"energy": -265.2766352,
"energy_per_atom": -6.029014436363636,
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"updated_at": "2021-11-28T01:39:35.162000Z",
"spacegroup": 15
},
{
"id": "mp-1175158",
"created_at": "2022-09-04T14:48:25.607664Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.137958 0.170923 0.748620\n-2.293899 5.441951 0.817228\n-0.159966 0.144575 7.584294\nLi Mn Co O\n7 4 1 12\ndirect\n0.513244 0.068434 0.182413 Li\n0.512428 0.758500 0.488299 Li\n0.503118 0.414816 0.834616 Li\n0.487571 0.574830 0.178351 Li\n0.486765 0.264899 0.484272 Li\n0.496896 0.918511 0.832044 Li\n0.000012 0.166675 0.333335 Li\n0.006545 0.998841 0.006266 Mn\n0.993450 0.334494 0.660397 Mn\n0.995310 0.495549 0.006981 Mn\n0.004694 0.837797 0.659678 Mn\n0.999987 0.666660 0.333341 Co\n0.216575 0.304765 0.066584 O\n0.233628 0.939060 0.425557 O\n0.211047 0.624467 0.753619 O\n0.235049 0.763772 0.092480 O\n0.214944 0.467019 0.424152 O\n0.237836 0.102330 0.753921 O\n0.785032 0.866299 0.242497 O\n0.764956 0.569561 0.574234 O\n0.762173 0.230995 0.912765 O\n0.766362 0.394268 0.241094 O\n0.783424 0.028586 0.600041 O\n0.788953 0.708871 0.913061 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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"O"
],
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"density": 4.014088495496333,
"density_atomic": 0.11172745078310027,
"volume": 214.80844529955215,
"volume_molar": 5.390027891794431,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.12203204,
"energy_per_atom": -6.921751335,
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"updated_at": "2021-11-28T01:39:14.517000Z",
"spacegroup": 2
},
{
"id": "mp-1192616",
"created_at": "2022-09-04T14:48:25.644535Z",
"structure_string": "La6 Mg23 P1\n1.0\n0.000000 7.305720 7.305720\n7.305720 0.000000 7.305720\n7.305720 7.305720 0.000000\nLa Mg P\n6 23 1\ndirect\n0.797312 0.797312 0.202688 La\n0.202688 0.797312 0.202688 La\n0.797312 0.202688 0.202688 La\n0.202688 0.202688 0.797312 La\n0.797312 0.202688 0.797312 La\n0.202688 0.797312 0.797312 La\n0.827044 0.827044 0.518869 Mg\n0.827044 0.518869 0.827044 Mg\n0.518869 0.827044 0.827044 Mg\n0.827044 0.827044 0.827044 Mg\n0.172956 0.172956 0.481131 Mg\n0.172956 0.481131 0.172956 Mg\n0.481131 0.172956 0.172956 Mg\n0.172956 0.172956 0.172956 Mg\n0.620769 0.620769 0.137693 Mg\n0.620769 0.137693 0.620769 Mg\n0.137693 0.620769 0.620769 Mg\n0.620769 0.620769 0.620769 Mg\n0.379231 0.379231 0.862307 Mg\n0.379231 0.862307 0.379231 Mg\n0.862307 0.379231 0.379231 Mg\n0.379231 0.379231 0.379231 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 30,
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],
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"volume": 779.8643462402184,
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"formula_full": "La6 Mg23 P1",
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"spacegroup": 225
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{
"id": "mp-1211326",
"created_at": "2022-09-04T14:48:25.655367Z",
"structure_string": "K4 Sm4 Ti4 O16\n1.0\n5.421561 0.000000 0.000000\n0.000000 5.505182 0.000000\n0.000000 0.000000 13.237622\nK Sm Ti O\n4 4 4 16\ndirect\n0.250000 0.483661 0.593330 K\n0.750000 0.516339 0.406670 K\n0.250000 0.983661 0.406670 K\n0.750000 0.016339 0.593330 K\n0.250000 0.977809 0.103445 Sm\n0.750000 0.022191 0.896555 Sm\n0.250000 0.477809 0.896555 Sm\n0.750000 0.522191 0.103445 Sm\n0.250000 0.493996 0.251540 Ti\n0.750000 0.506004 0.748460 Ti\n0.250000 0.993996 0.748460 Ti\n0.750000 0.006004 0.251540 Ti\n0.250000 0.560641 0.064011 O\n0.750000 0.439359 0.935989 O\n0.250000 0.060641 0.935989 O\n0.750000 0.939359 0.064011 O\n0.250000 0.972403 0.615862 O\n0.750000 0.027597 0.384138 O\n0.250000 0.472403 0.384138 O\n0.750000 0.527597 0.615862 O\n0.000000 0.750000 0.230643 O\n0.000000 0.250000 0.769357 O\n0.500000 0.250000 0.769357 O\n0.500000 0.750000 0.230643 O\n0.000000 0.750000 0.790269 O\n0.000000 0.250000 0.209731 O\n0.500000 0.250000 0.209731 O\n0.500000 0.750000 0.790269 O\n",
"nsites": 28,
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],
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"volume": 395.09906818020124,
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"formula_full": "K4 Sm4 Ti4 O16",
"formula_reduced": "KSmTiO4",
"formula_anonymous": "ABCD4",
"energy": -228.40007319,
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{
"id": "mp-1263932",
"created_at": "2022-09-04T14:48:25.697663Z",
"structure_string": "Ti2 Zn2 Si4 O12\n1.0\n4.591295 5.018985 0.000000\n-4.591295 5.018985 0.000000\n0.000000 1.683151 5.019491\nTi Zn Si O\n2 2 4 12\ndirect\n0.917622 0.082378 0.750000 Ti\n0.082378 0.917622 0.250000 Ti\n0.741476 0.258524 0.250000 Zn\n0.258524 0.741476 0.750000 Zn\n0.392005 0.212025 0.733948 Si\n0.787975 0.607995 0.766052 Si\n0.212025 0.392005 0.233948 Si\n0.607995 0.787975 0.266052 Si\n0.375135 0.327587 0.979159 O\n0.672413 0.624865 0.520841 O\n0.624865 0.672413 0.020841 O\n0.327587 0.375135 0.479159 O\n0.626042 0.140367 0.632001 O\n0.859633 0.373958 0.867999 O\n0.373958 0.859633 0.367999 O\n0.140367 0.626042 0.132001 O\n0.031574 0.224351 0.343344 O\n0.775649 0.968426 0.156656 O\n0.224351 0.031574 0.843344 O\n0.968426 0.775649 0.656656 O\n",
"nsites": 20,
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"volume": 231.33469455890418,
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"formula_full": "Ti2 Zn2 Si4 O12",
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{
"id": "mp-1073100",
"created_at": "2022-09-04T14:48:25.699530Z",
"structure_string": "Mg8 Si12\n1.0\n1.919058 5.881434 0.000000\n-1.919058 5.881434 0.000000\n0.000000 3.383405 17.177985\nMg Si\n8 12\ndirect\n0.031900 0.031900 0.753747 Mg\n0.470767 0.470767 0.254896 Mg\n0.043235 0.043235 0.924871 Mg\n0.458861 0.458861 0.071987 Mg\n0.182914 0.182914 0.248742 Mg\n0.309817 0.309817 0.748876 Mg\n0.923738 0.923738 0.421067 Mg\n0.302303 0.302303 0.570036 Mg\n0.336660 0.336660 0.952068 Si\n0.158826 0.158826 0.045901 Si\n0.832316 0.832316 0.868810 Si\n0.662494 0.662494 0.130596 Si\n0.810363 0.810363 0.306669 Si\n0.694480 0.694480 0.677088 Si\n0.172179 0.172179 0.455030 Si\n0.002770 0.002770 0.557113 Si\n0.615464 0.615464 0.383483 Si\n0.508293 0.508293 0.638594 Si\n0.652753 0.652753 0.820847 Si\n0.848007 0.848007 0.169680 Si\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mg8 Si12",
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{
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{
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{
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]
}