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{
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"results": [
{
"id": "mp-19028",
"created_at": "2022-09-04T14:44:50.904057Z",
"structure_string": "Na6 Fe2 P4 O16\n1.0\n2.543967 4.601127 0.000000\n-2.543967 4.601127 0.000000\n0.000000 0.494938 14.065337\nNa Fe P O\n6 2 4 16\ndirect\n0.950660 0.049340 0.250000 Na\n0.049340 0.950660 0.750000 Na\n0.289468 0.372335 0.133892 Na\n0.627665 0.710532 0.366108 Na\n0.372335 0.289468 0.633892 Na\n0.710532 0.627665 0.866108 Na\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.648192 0.687855 0.112676 P\n0.687855 0.648192 0.612676 P\n0.312145 0.351808 0.387324 P\n0.351808 0.312145 0.887324 P\n0.271760 0.071119 0.915271 O\n0.928881 0.728240 0.584729 O\n0.728240 0.928881 0.084729 O\n0.071119 0.271760 0.415271 O\n0.704327 0.146082 0.885054 O\n0.853918 0.295673 0.614946 O\n0.295673 0.853918 0.114946 O\n0.146082 0.704327 0.385054 O\n0.217813 0.563664 0.962488 O\n0.436336 0.782187 0.537512 O\n0.782187 0.436336 0.037512 O\n0.563664 0.217813 0.462488 O\n0.448171 0.221189 0.290087 O\n0.778811 0.551829 0.209913 O\n0.551829 0.778811 0.709913 O\n0.221189 0.448171 0.790087 O\n",
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"formula_full": "Na6 Fe2 P4 O16",
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{
"id": "mp-1194728",
"created_at": "2022-09-04T14:44:50.907606Z",
"structure_string": "Ba6 Na2 Gd6 Si12 O40\n1.0\n2.805315 -12.063497 0.000000\n2.805315 12.063497 0.000000\n0.000000 0.000000 14.902063\nBa Na Gd Si O\n6 2 6 12 40\ndirect\n0.010812 0.848843 0.250000 Ba\n0.848843 0.010812 0.750000 Ba\n0.687910 0.173807 0.886523 Ba\n0.173807 0.687910 0.113477 Ba\n0.687910 0.173807 0.613477 Ba\n0.173807 0.687910 0.386523 Ba\n0.469199 0.246223 0.750000 Na\n0.246223 0.469199 0.250000 Na\n0.613881 0.393335 0.030166 Gd\n0.393335 0.613881 0.969834 Gd\n0.613881 0.393335 0.469834 Gd\n0.393335 0.613881 0.530166 Gd\n0.001579 0.001579 0.000000 Gd\n0.001579 0.001579 0.500000 Gd\n0.640059 0.281597 0.250000 Si\n0.281597 0.640059 0.750000 Si\n0.114271 0.812379 0.942858 Si\n0.812379 0.114271 0.057142 Si\n0.114271 0.812379 0.557142 Si\n0.812379 0.114271 0.442858 Si\n0.440863 0.441708 0.860804 Si\n0.441708 0.440863 0.139196 Si\n0.440863 0.441708 0.639196 Si\n0.441708 0.440863 0.360804 Si\n0.095587 0.714881 0.750000 Si\n0.714881 0.095587 0.250000 Si\n0.963449 0.786977 0.965761 O\n0.786977 0.963449 0.034239 O\n0.963449 0.786977 0.534239 O\n0.786977 0.963449 0.465761 O\n0.919572 0.541889 0.969153 O\n0.541889 0.919572 0.030847 O\n0.919572 0.541889 0.530847 O\n0.541889 0.919572 0.469153 O\n0.457805 0.433838 0.750000 O\n0.433838 0.457805 0.250000 O\n0.192988 0.876705 0.834887 O\n0.876705 0.192988 0.165113 O\n0.192988 0.876705 0.665113 O\n0.876705 0.192988 0.334887 O\n0.785623 0.290223 0.250000 O\n0.290223 0.785623 0.750000 O\n0.669604 0.723210 0.892717 O\n0.723210 0.669604 0.107283 O\n0.669604 0.723210 0.607283 O\n0.723210 0.669604 0.392717 O\n0.370128 0.026231 0.998002 O\n0.026231 0.370128 0.001998 O\n0.370128 0.026231 0.501998 O\n0.026231 0.370128 0.498002 O\n0.752867 0.444838 0.161731 O\n0.444838 0.752867 0.838269 O\n0.752867 0.444838 0.338269 O\n0.444838 0.752867 0.661731 O\n0.286848 0.190666 0.114790 O\n0.190666 0.286848 0.885210 O\n0.286848 0.190666 0.385210 O\n0.190666 0.286848 0.614790 O\n0.348879 0.996181 0.250000 O\n0.996181 0.348879 0.750000 O\n0.414560 0.303231 0.912799 O\n0.303231 0.414560 0.087201 O\n0.414560 0.303231 0.587201 O\n0.303231 0.414560 0.412799 O\n0.811577 0.429875 0.750000 O\n0.429875 0.811577 0.250000 O\n",
"nsites": 66,
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"elements": [
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"Si",
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],
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"density": 4.594001067362976,
"density_atomic": 0.06543538927162025,
"volume": 1008.6285224962301,
"volume_molar": 9.203186268216854,
"formula_full": "Ba6 Na2 Gd6 Si12 O40",
"formula_reduced": "Ba3NaGd3(Si3O10)2",
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"energy": -591.49471254,
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"updated_at": "2021-11-28T01:36:45.377000Z",
"spacegroup": 40
},
{
"id": "mp-974940",
"created_at": "2022-09-04T14:44:50.926782Z",
"structure_string": "Rb3 Mg1\n1.0\n-3.227267 3.227267 6.187574\n3.227267 -3.227267 6.187574\n3.227267 3.227267 -6.187574\nRb Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Mg\n",
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"density": 1.8082326830540096,
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"volume": 257.7805770745803,
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"formula_full": "Rb3 Mg1",
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"updated_at": "2021-11-28T01:36:44.284000Z",
"spacegroup": 139
},
{
"id": "mp-1210156",
"created_at": "2022-09-04T14:44:50.949857Z",
"structure_string": "Re2 Pd1 N4 O8\n1.0\n3.760906 0.000000 0.000000\n-0.643664 7.094740 0.000000\n-1.804249 -3.086629 8.728314\nRe Pd N O\n2 1 4 8\ndirect\n0.422717 0.818837 0.179302 Re\n0.577283 0.181163 0.820698 Re\n0.500000 0.500000 0.500000 Pd\n0.384290 0.232150 0.328656 N\n0.615710 0.767850 0.671344 N\n0.472586 0.646799 0.350083 N\n0.527414 0.353201 0.649917 N\n0.393285 0.553093 0.202567 O\n0.606715 0.446907 0.797433 O\n0.435495 0.898676 0.647282 O\n0.564505 0.101324 0.352718 O\n0.671501 0.184501 0.007050 O\n0.328499 0.815499 0.992950 O\n0.942157 0.832950 0.212933 O\n0.057843 0.167050 0.787067 O\n",
"nsites": 15,
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"elements": [
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"N",
"O"
],
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"density": 4.726165921136406,
"density_atomic": 0.06440683144310581,
"volume": 232.8945495983659,
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"formula_full": "Re2 Pd1 N4 O8",
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"spacegroup": 2
},
{
"id": "mp-1101379",
"created_at": "2022-09-04T14:44:51.020471Z",
"structure_string": "Sc2 H2 O4\n1.0\n3.360248 0.000000 0.000000\n0.000000 4.144087 0.000000\n0.000000 1.909168 5.275045\nSc H O\n2 2 4\ndirect\n0.250000 0.664253 0.186531 Sc\n0.750000 0.335747 0.813469 Sc\n0.750000 0.993568 0.402949 H\n0.250000 0.006432 0.597051 H\n0.250000 0.232077 0.057241 O\n0.750000 0.747236 0.433833 O\n0.250000 0.252764 0.566167 O\n0.750000 0.767923 0.942759 O\n",
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"elements": [
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"chemical_system": "H-O-Sc",
"density": 3.5248393853328133,
"density_atomic": 0.10890896293369655,
"volume": 73.45584591481581,
"volume_molar": 5.529518046798647,
"formula_full": "Sc2 H2 O4",
"formula_reduced": "ScHO2",
"formula_anonymous": "ABC2",
"energy": -62.47435593,
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},
{
"id": "mp-1277762",
"created_at": "2022-09-04T14:44:51.429642Z",
"structure_string": "Sr2 La2 Co2 O8\n1.0\n3.868657 -0.000356 -0.000747\n-0.000711 7.701547 -0.000770\n-1.935356 -1.925844 6.381553\nSr La Co O\n2 2 2 8\ndirect\n0.641149 0.322447 0.282521 Sr\n0.643500 0.819907 0.286944 Sr\n0.358338 0.673787 0.716485 La\n0.357180 0.184228 0.714559 La\n0.002559 0.001320 0.005123 Co\n0.006674 0.503180 0.013264 Co\n0.830523 0.414924 0.661093 O\n0.836047 0.918065 0.671465 O\n0.174469 0.587311 0.348961 O\n0.171833 0.086052 0.344493 O\n0.490396 0.495238 0.980696 O\n0.496674 0.998173 0.993263 O\n0.995769 0.743000 0.991214 O\n0.994890 0.252367 0.989920 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 190.11922375632963,
"volume_molar": 8.17803376173252,
"formula_full": "Sr2 La2 Co2 O8",
"formula_reduced": "SrLaCoO4",
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{
"id": "mp-1247516",
"created_at": "2022-09-04T14:44:51.490998Z",
"structure_string": "Ba2 Pd1 N2\n1.0\n0.000000 -4.157276 0.000000\n-4.153956 0.000000 0.000000\n2.076978 2.078638 -6.681132\nBa Pd N\n2 1 2\ndirect\n0.854105 0.854105 0.208210 Ba\n0.145895 0.145895 0.791790 Ba\n0.500000 0.500000 0.500000 Pd\n0.354803 0.354803 0.209608 N\n0.645197 0.645197 0.790392 N\n",
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"formula_full": "Ba2 Pd1 N2",
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"spacegroup": 139
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{
"id": "mp-21549",
"created_at": "2022-09-04T14:44:51.536481Z",
"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n8.869296 0.000000 0.000000\n0.000000 5.437409 0.000000\n0.000000 2.192848 9.437776\nLi Cr Ge O\n4 4 8 24\ndirect\n0.013518 0.036575 0.741720 Li\n0.513518 0.463425 0.258280 Li\n0.986482 0.963425 0.258280 Li\n0.486482 0.536575 0.741720 Li\n0.841202 0.538730 0.748349 Cr\n0.341202 0.961270 0.251651 Cr\n0.158798 0.461270 0.251651 Cr\n0.658798 0.038730 0.748349 Cr\n0.155646 0.272415 0.953259 Ge\n0.655646 0.227585 0.046741 Ge\n0.844354 0.727585 0.046741 Ge\n0.344354 0.772415 0.953259 Ge\n0.658815 0.826288 0.445539 Ge\n0.158815 0.673712 0.554461 Ge\n0.341185 0.173712 0.554461 Ge\n0.841185 0.326288 0.445539 Ge\n0.166138 0.183541 0.142717 O\n0.666138 0.316459 0.857283 O\n0.833862 0.816459 0.857283 O\n0.333862 0.683541 0.142717 O\n0.975261 0.327754 0.885904 O\n0.475261 0.172246 0.114096 O\n0.024739 0.672246 0.114096 O\n0.524739 0.827754 0.885904 O\n0.208507 0.007678 0.883086 O\n0.708507 0.492322 0.116914 O\n0.791493 0.992322 0.116914 O\n0.291493 0.507678 0.883086 O\n0.668404 0.759105 0.635740 O\n0.168404 0.740895 0.364260 O\n0.331596 0.240895 0.364260 O\n0.831596 0.259105 0.635740 O\n0.495503 0.743791 0.368482 O\n0.995503 0.756209 0.631518 O\n0.504497 0.256209 0.631518 O\n0.004497 0.243791 0.368482 O\n0.811784 0.659207 0.387045 O\n0.311784 0.840793 0.612955 O\n0.188216 0.340793 0.612955 O\n0.688216 0.159207 0.387045 O\n",
"nsites": 40,
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"formula_full": "Li4 Cr4 Ge8 O24",
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{
"id": "mp-1246031",
"created_at": "2022-09-04T14:44:52.139053Z",
"structure_string": "Mg4 Os4 N8\n1.0\n5.445725 0.000000 0.000000\n0.000000 6.702258 0.000000\n0.000000 0.000000 5.527923\nMg Os N\n4 4 8\ndirect\n0.597995 0.878414 0.999084 Mg\n0.402005 0.121586 0.499084 Mg\n0.902005 0.378414 0.499084 Mg\n0.097995 0.621586 0.999084 Mg\n0.555943 0.342582 0.025868 Os\n0.444057 0.657418 0.525868 Os\n0.944057 0.842582 0.525868 Os\n0.055943 0.157418 0.025868 Os\n0.545901 0.399379 0.364882 N\n0.454099 0.600621 0.864882 N\n0.954099 0.899379 0.864882 N\n0.045901 0.100621 0.364882 N\n0.613547 0.881849 0.380167 N\n0.386453 0.118151 0.880167 N\n0.886453 0.381849 0.880167 N\n0.113547 0.618151 0.380167 N\n",
"nsites": 16,
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"density": 7.984885073414417,
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"formula_full": "Mg4 Os4 N8",
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{
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