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{
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{
"id": "mp-1172857",
"created_at": "2022-09-04T14:41:06.355394Z",
"structure_string": "Mn8 Si8 O24\n1.0\n9.309080 0.000000 0.000000\n0.000000 5.370218 0.000000\n0.000000 2.211828 9.496976\nMn Si O\n8 8 24\ndirect\n0.150665 0.518981 0.748935 Mn\n0.349335 0.018981 0.748935 Mn\n0.017921 0.975820 0.253443 Mn\n0.982079 0.024180 0.746557 Mn\n0.517921 0.524180 0.746557 Mn\n0.650665 0.981019 0.251065 Mn\n0.849335 0.481019 0.251065 Mn\n0.482079 0.475820 0.253443 Mn\n0.161616 0.743470 0.043419 Si\n0.661616 0.756530 0.956581 Si\n0.838384 0.256530 0.956581 Si\n0.164775 0.304743 0.450108 Si\n0.835225 0.695257 0.549892 Si\n0.335225 0.804743 0.450108 Si\n0.338384 0.243470 0.043419 Si\n0.664775 0.195257 0.549892 Si\n0.007344 0.715702 0.120512 O\n0.263224 0.484920 0.101382 O\n0.658804 0.267306 0.377642 O\n0.158804 0.232694 0.622358 O\n0.507344 0.784298 0.879488 O\n0.341133 0.307456 0.871549 O\n0.992656 0.284298 0.879488 O\n0.710873 0.884794 0.600901 O\n0.158867 0.807456 0.871549 O\n0.658867 0.692544 0.128451 O\n0.236776 0.984920 0.101382 O\n0.492656 0.215702 0.120512 O\n0.763224 0.015080 0.898618 O\n0.980651 0.745072 0.629489 O\n0.210873 0.615206 0.399099 O\n0.019349 0.254928 0.370511 O\n0.789127 0.384794 0.600901 O\n0.841196 0.767306 0.377642 O\n0.736776 0.515080 0.898618 O\n0.519349 0.245072 0.629489 O\n0.841133 0.192544 0.128451 O\n0.341196 0.732694 0.622358 O\n0.480651 0.754928 0.370511 O\n0.289127 0.115206 0.399099 O\n",
"nsites": 40,
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{
"id": "mp-1216546",
"created_at": "2022-09-04T14:42:22.596565Z",
"structure_string": "Tm2 C1\n1.0\n6.064378 -1.770771 0.000000\n6.064378 1.770771 0.000000\n5.547320 0.000000 3.023168\nTm C\n2 1\ndirect\n0.240510 0.240510 0.240510 Tm\n0.759490 0.759490 0.759490 Tm\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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"formula_full": "Tm2 C1",
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"energy": -19.20523417,
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{
"id": "mp-1192725",
"created_at": "2022-09-04T14:41:06.421266Z",
"structure_string": "Pr8 Cu2 S14\n1.0\n4.903898 -8.493800 0.000000\n4.903898 8.493800 0.000000\n0.000000 0.000000 7.113070\nPr Cu S\n8 2 14\ndirect\n0.779348 0.152276 0.222742 Pr\n0.372928 0.220652 0.222742 Pr\n0.847724 0.627072 0.222742 Pr\n0.220652 0.847724 0.722742 Pr\n0.627072 0.779348 0.722742 Pr\n0.152276 0.372928 0.722742 Pr\n0.666667 0.333333 0.684728 Pr\n0.333333 0.666667 0.184728 Pr\n0.000000 0.000000 0.332030 Cu\n0.000000 0.000000 0.832030 Cu\n0.851250 0.110708 0.818370 S\n0.259458 0.148750 0.818370 S\n0.889292 0.740542 0.818370 S\n0.148750 0.889292 0.318370 S\n0.740542 0.851250 0.318370 S\n0.110708 0.259458 0.318370 S\n0.926884 0.439486 0.463178 S\n0.512602 0.073116 0.463178 S\n0.560514 0.487398 0.463178 S\n0.073116 0.560514 0.963178 S\n0.487398 0.926884 0.963178 S\n0.439486 0.512602 0.963178 S\n0.666667 0.333333 0.065972 S\n0.333333 0.666667 0.565972 S\n",
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"formula_full": "Pr8 Cu2 S14",
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},
{
"id": "mp-1190300",
"created_at": "2022-09-04T14:41:06.469046Z",
"structure_string": "Ho4 Ni14\n1.0\n-2.461789 -4.263944 0.000000\n-4.923579 0.000000 0.000000\n-2.461789 -1.421315 -12.002120\nHo Ni\n4 14\ndirect\n0.948396 0.948396 0.154811 Ho\n0.051604 0.051604 0.845189 Ho\n0.851958 0.851958 0.444126 Ho\n0.148042 0.148042 0.555874 Ho\n0.500000 0.500000 0.500000 Ni\n0.721921 0.721921 0.834238 Ni\n0.278079 0.278079 0.165762 Ni\n0.611304 0.611304 0.166088 Ni\n0.388696 0.388696 0.833912 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.389041 0.389041 0.330439 Ni\n0.891480 0.389041 0.330439 Ni\n0.389041 0.891480 0.330439 Ni\n0.610959 0.610959 0.669561 Ni\n0.108520 0.610959 0.669561 Ni\n0.610959 0.108520 0.669561 Ni\n",
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"elements": [
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],
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"density": 9.762915641138344,
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"volume": 251.97088862099943,
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"formula_full": "Ho4 Ni14",
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"formula_anonymous": "A2B7",
"energy": -106.46167169,
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"updated_at": "2021-11-28T01:35:09.181000Z",
"spacegroup": 166
},
{
"id": "mp-1210169",
"created_at": "2022-09-04T14:41:06.373119Z",
"structure_string": "Rb4 Sm4 S8 O48\n1.0\n20.113774 0.000000 0.000000\n0.000000 6.302217 0.000000\n0.000000 0.714961 8.992169\nRb Sm S O\n4 4 8 48\ndirect\n0.211831 0.846255 0.633589 Rb\n0.788169 0.153745 0.366411 Rb\n0.711831 0.153745 0.866411 Rb\n0.288169 0.846255 0.133589 Rb\n0.362447 0.374410 0.788731 Sm\n0.637553 0.625590 0.211269 Sm\n0.862447 0.625590 0.711269 Sm\n0.137553 0.374410 0.288731 Sm\n0.218847 0.378094 0.909827 S\n0.781153 0.621906 0.090173 S\n0.718847 0.621906 0.590173 S\n0.281153 0.378094 0.409827 S\n0.426903 0.808014 0.772407 S\n0.573097 0.191986 0.227593 S\n0.926903 0.191986 0.727593 S\n0.073097 0.808014 0.272407 S\n0.121184 0.176794 0.525378 O\n0.878816 0.823206 0.474622 O\n0.621184 0.823206 0.974622 O\n0.378816 0.176794 0.025378 O\n0.422222 0.649059 0.905799 O\n0.577778 0.350941 0.094201 O\n0.922222 0.350941 0.594201 O\n0.077778 0.649059 0.405799 O\n0.760193 0.817001 0.617873 O\n0.239807 0.182999 0.382127 O\n0.260193 0.182999 0.882127 O\n0.739807 0.817001 0.117873 O\n0.473760 0.325970 0.635851 O\n0.526240 0.674030 0.364149 O\n0.973760 0.674030 0.864149 O\n0.026240 0.325970 0.135851 O\n0.078183 0.765341 0.826347 O\n0.921817 0.234659 0.173653 O\n0.578183 0.234659 0.673653 O\n0.421817 0.765341 0.326347 O\n0.163780 0.405818 0.805648 O\n0.836220 0.594182 0.194352 O\n0.663780 0.594182 0.694352 O\n0.336220 0.405818 0.305648 O\n0.385352 0.714291 0.654949 O\n0.614648 0.285709 0.345051 O\n0.885352 0.285709 0.845051 O\n0.114648 0.714291 0.154949 O\n0.303144 0.357613 0.567577 O\n0.696856 0.642387 0.432423 O\n0.803144 0.642387 0.932423 O\n0.196856 0.357613 0.067577 O\n0.268169 0.560518 0.887856 O\n0.731831 0.439482 0.112144 O\n0.768169 0.439482 0.612144 O\n0.231831 0.560518 0.387856 O\n0.494488 0.856979 0.727399 O\n0.505512 0.143021 0.272601 O\n0.994488 0.143021 0.772601 O\n0.005512 0.856979 0.227399 O\n0.024131 0.707119 0.771882 O\n0.975869 0.292881 0.228118 O\n0.524131 0.292881 0.728118 O\n0.475869 0.707119 0.271882 O\n0.390054 0.010387 0.807702 O\n0.609946 0.989613 0.192298 O\n0.890054 0.989613 0.692298 O\n0.109946 0.010387 0.307702 O\n",
"nsites": 64,
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"elements": [
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"density": 2.8666799173631716,
"density_atomic": 0.05614726350879003,
"volume": 1139.859647656392,
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"formula_full": "Rb4 Sm4 S8 O48",
"formula_reduced": "RbSm(SO6)2",
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"energy": -375.20501938,
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"updated_at": "2021-11-28T01:35:15.003000Z",
"spacegroup": 14
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{
"id": "mp-1017556",
"created_at": "2022-09-04T14:41:06.380937Z",
"structure_string": "Cu1 Ni3 N1\n1.0\n3.729889 0.000000 0.000000\n0.000000 3.729889 0.000000\n0.000000 0.000000 3.729889\nCu Ni N\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 N\n",
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"volume": 51.89048414217062,
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"formula_full": "Cu1 Ni3 N1",
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"updated_at": "2021-11-28T01:35:16.193000Z",
"spacegroup": 221
},
{
"id": "mp-1247531",
"created_at": "2022-09-04T14:41:06.391905Z",
"structure_string": "Rb4 Mn4 N4\n1.0\n10.772272 0.000000 0.000000\n0.000000 3.614219 0.000000\n0.000000 0.000000 6.924658\nRb Mn N\n4 4 4\ndirect\n0.672516 0.250000 0.063658 Rb\n0.172516 0.250000 0.436342 Rb\n0.327484 0.750000 0.936342 Rb\n0.827484 0.750000 0.563658 Rb\n0.531045 0.250000 0.599102 Mn\n0.031045 0.250000 0.900898 Mn\n0.468955 0.750000 0.400898 Mn\n0.968955 0.750000 0.099102 Mn\n0.954300 0.250000 0.148001 N\n0.454300 0.250000 0.351999 N\n0.045700 0.750000 0.851999 N\n0.545700 0.750000 0.648001 N\n",
"nsites": 12,
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"formula_full": "Rb4 Mn4 N4",
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"energy": -75.74946122,
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},
{
"id": "mp-1176030",
"created_at": "2022-09-04T14:41:06.408034Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.931655 0.000000 0.000000\n-0.296002 -9.837135 0.000000\n1.375636 3.051454 9.910442\nLi Mn Co O\n9 2 5 16\ndirect\n0.071399 0.311510 0.130064 Li\n0.572304 0.820104 0.131211 Li\n0.684757 0.435798 0.378187 Li\n0.185118 0.945214 0.366260 Li\n0.307593 0.559587 0.624530 Li\n0.810527 0.063804 0.623640 Li\n0.932719 0.683293 0.872360 Li\n0.435132 0.187082 0.872974 Li\n0.615987 0.117174 0.250391 Li\n0.000459 0.001273 0.005895 Mn\n0.750976 0.753371 0.504201 Mn\n0.499312 0.497959 0.997865 Co\n0.123502 0.622017 0.249452 Co\n0.244786 0.245435 0.489336 Co\n0.872128 0.376621 0.745807 Co\n0.387078 0.878119 0.752464 Co\n0.514550 0.138443 0.053525 O\n0.046319 0.643710 0.063153 O\n0.167101 0.280912 0.333636 O\n0.661301 0.772003 0.316217 O\n0.815568 0.396789 0.565012 O\n0.322146 0.900787 0.572864 O\n0.407641 0.524265 0.810638 O\n0.903529 0.014053 0.814011 O\n0.586221 0.474741 0.188168 O\n0.081408 0.967986 0.170594 O\n0.179711 0.602950 0.439133 O\n0.688716 0.105038 0.443446 O\n0.870935 0.740203 0.693542 O\n0.336300 0.228931 0.676020 O\n0.475282 0.861319 0.934455 O\n0.949494 0.349506 0.930950 O\n",
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"density": 4.200623506213865,
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"volume": 285.80808921950745,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -208.50820916,
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{
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"created_at": "2022-09-04T14:41:06.384957Z",
"structure_string": "Al2 W2 O6\n1.0\n1.684394 -2.917455 0.000000\n1.684394 2.917455 0.000000\n0.000000 0.000000 12.216701\nAl W O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.333333 0.666667 0.428478 O\n0.666667 0.333333 0.928478 O\n0.666667 0.333333 0.571522 O\n0.333333 0.666667 0.071522 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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"formula_full": "Al2 W2 O6",
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{
"id": "mp-1103945",
"created_at": "2022-09-04T14:41:06.393581Z",
"structure_string": "U1 Br4 N2 O4\n1.0\n6.712237 0.451928 -1.053162\n-2.548598 4.718720 -0.036126\n-0.476076 0.910375 7.571757\nU Br N O\n1 4 2 4\ndirect\n0.000000 0.500000 0.000000 U\n0.630956 0.299242 0.149097 Br\n0.369044 0.700758 0.850903 Br\n0.777137 0.311608 0.672293 Br\n0.222863 0.688392 0.327707 Br\n0.810721 0.883701 0.349488 N\n0.189279 0.116299 0.650512 N\n0.018395 0.129017 0.032737 O\n0.981605 0.870983 0.967263 O\n0.780336 0.829493 0.493947 O\n0.219664 0.170507 0.506053 O\n",
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"volume_molar": 13.623653543376374,
"formula_full": "U1 Br4 N2 O4",
"formula_reduced": "UBr4(NO2)2",
"formula_anonymous": "AB2C4D4",
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"energy_per_atom": -5.785266838181818,
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"energy_uncorrected": -60.85793522,
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"updated_at": "2021-11-28T01:35:16.566000Z",
"spacegroup": 2
},
{
"id": "mp-769620",
"created_at": "2022-09-04T14:41:06.397886Z",
"structure_string": "Li6 V3 Cr3 O12\n1.0\n5.159920 0.000000 0.000000\n-0.853841 5.108392 0.000000\n-2.569744 -0.445572 8.561223\nLi V Cr O\n6 3 3 12\ndirect\n0.002124 0.007639 0.001118 Li\n0.001500 0.494842 0.167235 Li\n0.999097 0.001338 0.331902 Li\n0.997839 0.502101 0.496397 Li\n0.998585 0.999106 0.667407 Li\n0.000765 0.494673 0.836256 Li\n0.499896 0.750142 0.082023 V\n0.500027 0.250694 0.583774 V\n0.500554 0.749332 0.750707 V\n0.499612 0.250755 0.249290 Cr\n0.499646 0.750570 0.414994 Cr\n0.500443 0.248935 0.918720 Cr\n0.728241 0.127823 0.121654 O\n0.272389 0.372199 0.045465 O\n0.723430 0.620432 0.286094 O\n0.276566 0.881373 0.212197 O\n0.724223 0.120717 0.453236 O\n0.273837 0.383465 0.376921 O\n0.726658 0.620398 0.617841 O\n0.274597 0.878562 0.545245 O\n0.273424 0.377857 0.714031 O\n0.727782 0.117962 0.791508 O\n0.726943 0.617792 0.955286 O\n0.271822 0.881296 0.880699 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.99160077244104,
"density_atomic": 0.10635263334537504,
"volume": 225.6643699837799,
"volume_molar": 5.66242750232934,
"formula_full": "Li6 V3 Cr3 O12",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -185.58125635,
"energy_per_atom": -7.732552347916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.24025635,
"band_gap": 1.5951000000000004,
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"is_magnetic": true,
"total_magnetization": 15.0000002,
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"updated_at": "2021-11-28T01:35:08.202000Z",
"spacegroup": 1
},
{
"id": "mp-1221724",
"created_at": "2022-09-04T14:41:06.413237Z",
"structure_string": "Mn4 Sb1 As1\n1.0\n3.741489 0.000000 0.000000\n0.000000 3.741489 0.000000\n0.000000 0.000000 6.486574\nMn Sb As\n4 1 1\ndirect\n0.500000 0.000000 0.014396 Mn\n0.000000 0.500000 0.014396 Mn\n0.500000 0.500000 0.645049 Mn\n0.000000 0.000000 0.329268 Mn\n0.000000 0.000000 0.732630 Sb\n0.500000 0.500000 0.264261 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"As"
],
"chemical_system": "As-Mn-Sb",
"density": 7.61536504324586,
"density_atomic": 0.0660764843501292,
"volume": 90.80386250889072,
"volume_molar": 9.113894026337112,
"formula_full": "Mn4 Sb1 As1",
"formula_reduced": "Mn4SbAs",
"formula_anonymous": "ABC4",
"energy": -45.39863034,
"energy_per_atom": -7.566438389999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.39863034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2593853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.202000Z",
"spacegroup": 99
}
]
}