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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11501",
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"results": [
{
"id": "mp-1194420",
"created_at": "2022-09-04T14:44:27.779699Z",
"structure_string": "Zn2 C4 Br8 N12\n1.0\n7.019343 0.000000 0.000000\n0.562729 7.920269 0.000000\n0.800540 3.403518 12.184155\nZn C Br N\n2 4 8 12\ndirect\n0.016879 0.624765 0.738340 Zn\n0.983121 0.375235 0.261660 Zn\n0.654238 0.336217 0.616930 C\n0.345762 0.663783 0.383070 C\n0.755555 0.274063 0.962033 C\n0.244445 0.725937 0.037967 C\n0.707922 0.626244 0.874707 Br\n0.292078 0.373756 0.125293 Br\n0.769835 0.666028 0.558957 Br\n0.230165 0.333972 0.441043 Br\n0.106109 0.330762 0.768163 Br\n0.893891 0.669238 0.231837 Br\n0.116547 0.904591 0.698448 Br\n0.883453 0.095409 0.301552 Br\n0.777853 0.213963 0.580828 N\n0.222147 0.786037 0.419172 N\n0.591983 0.482097 0.629678 N\n0.408017 0.517903 0.370322 N\n0.624964 0.157345 0.637546 N\n0.375036 0.842655 0.362454 N\n0.749925 0.166414 0.890909 N\n0.250075 0.833586 0.109091 N\n0.749425 0.410242 0.994628 N\n0.250575 0.589758 0.005372 N\n0.776022 0.090604 0.993615 N\n0.223978 0.909396 0.006385 N\n",
"nsites": 26,
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"elements": [
"Zn",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N-Zn",
"density": 2.417522259726194,
"density_atomic": 0.038383231559316874,
"volume": 677.3791299937835,
"volume_molar": 15.68950949503424,
"formula_full": "Zn2 C4 Br8 N12",
"formula_reduced": "ZnC2(Br2N3)2",
"formula_anonymous": "AB2C4D6",
"energy": -145.59035221,
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"band_gap": 1.5295,
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"updated_at": "2021-11-28T01:36:38.735000Z",
"spacegroup": 2
},
{
"id": "mp-542214",
"created_at": "2022-09-04T14:44:51.913454Z",
"structure_string": "Si12 Cl20 O14\n1.0\n21.403500 0.000000 0.000000\n0.000000 6.454883 0.000000\n0.000000 1.393668 8.525085\nSi Cl O\n12 20 14\ndirect\n0.750000 0.782645 0.618602 Si\n0.250000 0.217355 0.381398 Si\n0.618887 0.992595 0.550741 Si\n0.118887 0.007405 0.449259 Si\n0.381113 0.007405 0.449259 Si\n0.881113 0.992595 0.550741 Si\n0.620892 0.875356 0.201823 Si\n0.120892 0.124644 0.798177 Si\n0.379108 0.124644 0.798177 Si\n0.879108 0.875356 0.201823 Si\n0.750000 0.649915 0.278853 Si\n0.250000 0.350085 0.721147 Si\n0.750000 0.558808 0.812243 Cl\n0.250000 0.441192 0.187757 Cl\n0.604225 0.301989 0.555824 Cl\n0.104225 0.698011 0.444176 Cl\n0.395775 0.698011 0.444176 Cl\n0.895775 0.301989 0.555824 Cl\n0.553865 0.820493 0.686854 Cl\n0.053865 0.179507 0.313146 Cl\n0.446135 0.179507 0.313146 Cl\n0.946135 0.820493 0.686854 Cl\n0.551506 0.673945 0.167075 Cl\n0.051506 0.326055 0.832925 Cl\n0.448494 0.326055 0.832925 Cl\n0.948494 0.673945 0.167075 Cl\n0.617195 0.131099 0.031585 Cl\n0.117195 0.868901 0.968415 Cl\n0.382805 0.868901 0.968415 Cl\n0.882805 0.131099 0.031585 Cl\n0.750000 0.341205 0.256888 Cl\n0.250000 0.658795 0.743112 Cl\n0.750000 0.668510 0.463897 O\n0.250000 0.331490 0.536103 O\n0.688418 0.930346 0.618741 O\n0.188418 0.069654 0.381259 O\n0.311582 0.069654 0.381259 O\n0.811582 0.930346 0.618741 O\n0.612426 0.947271 0.372147 O\n0.112426 0.052729 0.627853 O\n0.387574 0.052729 0.627853 O\n0.887574 0.947271 0.372147 O\n0.688331 0.761313 0.192958 O\n0.188331 0.238687 0.807042 O\n0.311669 0.238687 0.807042 O\n0.811669 0.761313 0.192958 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si",
"density": 1.790636630315225,
"density_atomic": 0.039055836329123315,
"volume": 1177.8009210290174,
"volume_molar": 15.41931072542258,
"formula_full": "Si12 Cl20 O14",
"formula_reduced": "Si6Cl10O7",
"formula_anonymous": "A6B7C10",
"energy": -282.72967258,
"energy_per_atom": -6.14629723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.83167258,
"band_gap": 5.3086,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.527000Z",
"spacegroup": 11
},
{
"id": "mp-1203238",
"created_at": "2022-09-04T14:44:23.266168Z",
"structure_string": "K8 Ge4 B16 H4 O38\n1.0\n0.000000 -6.892558 0.000000\n-6.147831 3.446279 0.286233\n-0.163395 0.000000 -20.663915\nK Ge B H O\n8 4 16 4 38\ndirect\n0.028474 0.718773 0.202644 K\n0.309701 0.281227 0.297356 K\n0.971526 0.281227 0.797356 K\n0.690299 0.718773 0.702644 K\n0.278280 0.738930 0.012554 K\n0.539350 0.261070 0.487446 K\n0.721720 0.261070 0.987446 K\n0.460650 0.738930 0.512554 K\n0.663560 0.041613 0.175501 Ge\n0.621946 0.958387 0.324499 Ge\n0.336440 0.958387 0.824499 Ge\n0.378054 0.041613 0.675501 Ge\n0.513465 0.588600 0.149278 B\n0.924865 0.411400 0.350722 B\n0.486535 0.411400 0.850722 B\n0.075135 0.588600 0.649278 B\n0.405516 0.214372 0.116034 B\n0.191144 0.785628 0.383966 B\n0.594484 0.785628 0.883966 B\n0.808856 0.214372 0.616034 B\n0.120407 0.298027 0.146532 B\n0.822380 0.701973 0.353468 B\n0.879593 0.701973 0.853468 B\n0.177620 0.298027 0.646532 B\n0.167959 0.240058 0.031380 B\n0.927901 0.759942 0.468620 B\n0.832041 0.759942 0.968620 B\n0.072099 0.240058 0.531380 B\n0.817582 0.783799 0.066623 H\n0.033784 0.216201 0.433377 H\n0.182418 0.216201 0.933377 H\n0.966216 0.783799 0.566623 H\n0.213224 0.154296 0.156706 O\n0.058928 0.845704 0.343294 O\n0.786776 0.845704 0.843294 O\n0.941072 0.154296 0.656706 O\n0.934671 0.256062 0.189832 O\n0.678610 0.743938 0.310168 O\n0.065329 0.743938 0.810168 O\n0.321390 0.256062 0.689832 O\n0.518413 0.000000 0.250000 O\n0.481587 0.000000 0.750000 O\n0.683664 0.806569 0.149733 O\n0.877096 0.193431 0.350267 O\n0.316336 0.193431 0.850267 O\n0.122904 0.806569 0.649733 O\n0.583135 0.440686 0.134677 O\n0.142449 0.559314 0.365323 O\n0.416865 0.559314 0.865323 O\n0.857551 0.440686 0.634677 O\n0.896969 0.754212 0.032066 O\n0.142757 0.245788 0.467934 O\n0.103031 0.245788 0.967934 O\n0.857243 0.754212 0.532066 O\n0.494858 0.062315 0.116025 O\n0.432543 0.937685 0.383975 O\n0.505142 0.937685 0.883975 O\n0.567457 0.062315 0.616025 O\n0.952423 0.718269 0.922906 O\n0.234154 0.281731 0.577094 O\n0.047577 0.281731 0.077094 O\n0.765846 0.718269 0.422906 O\n0.296649 0.534466 0.159919 O\n0.762183 0.465534 0.340081 O\n0.703351 0.465534 0.840081 O\n0.237817 0.534466 0.659919 O\n0.654516 0.788330 0.954909 O\n0.866186 0.211670 0.545091 O\n0.345484 0.211670 0.045091 O\n0.133814 0.788330 0.454909 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"Ge",
"B",
"H",
"O"
],
"chemical_system": "B-Ge-H-K-O",
"density": 2.6318880905120468,
"density_atomic": 0.07991406594586982,
"volume": 875.9409144244374,
"volume_molar": 7.535770691581538,
"formula_full": "K8 Ge4 B16 H4 O38",
"formula_reduced": "K4Ge2B8H2O19",
"formula_anonymous": "A2B2C4D8E19",
"energy": -513.9777731,
"energy_per_atom": -7.342539615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -487.8717731,
"band_gap": 4.1044,
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"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.879000Z",
"spacegroup": 15
},
{
"id": "mp-1193975",
"created_at": "2022-09-04T14:44:23.267826Z",
"structure_string": "Pb12 Br4 O12\n1.0\n5.944496 0.000000 0.000000\n0.000000 7.105929 0.000000\n0.000000 0.000000 16.428558\nPb Br O\n12 4 12\ndirect\n0.500000 0.324800 0.179136 Pb\n0.500000 0.675200 0.679136 Pb\n0.500000 0.808147 0.110403 Pb\n0.500000 0.191853 0.610403 Pb\n0.500000 0.523252 0.434676 Pb\n0.500000 0.476748 0.934676 Pb\n0.000000 0.524848 0.079276 Pb\n0.000000 0.475152 0.579276 Pb\n0.000000 0.709006 0.281477 Pb\n0.000000 0.290994 0.781477 Pb\n0.000000 0.811609 0.908129 Pb\n0.000000 0.188391 0.408129 Pb\n0.000000 0.141895 0.106066 Br\n0.000000 0.858105 0.606066 Br\n0.500000 0.058055 0.830719 Br\n0.500000 0.941945 0.330719 Br\n0.240688 0.309985 0.508330 O\n0.759312 0.309985 0.508330 O\n0.759312 0.690015 0.008330 O\n0.240688 0.690015 0.008330 O\n0.243434 0.585808 0.175850 O\n0.756566 0.585808 0.175850 O\n0.756566 0.414192 0.675850 O\n0.243434 0.414192 0.675850 O\n0.000000 0.482507 0.369128 O\n0.000000 0.517493 0.869128 O\n0.500000 0.329308 0.047969 O\n0.500000 0.670692 0.547969 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.173756849081707,
"density_atomic": 0.040348062322805085,
"volume": 693.9614541086438,
"volume_molar": 14.925476995201905,
"formula_full": "Pb12 Br4 O12",
"formula_reduced": "Pb3BrO3",
"formula_anonymous": "AB3C3",
"energy": -145.61120902,
"energy_per_atom": -5.2004003221428565,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:36:26.148000Z",
"spacegroup": 26
},
{
"id": "mp-12467",
"created_at": "2022-09-04T14:44:27.859461Z",
"structure_string": "Ca10 Sb6\n1.0\n4.543524 -7.869614 0.000000\n4.543524 7.869614 0.000000\n0.000000 0.000000 6.990218\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.251986 0.000000 0.250000 Ca\n0.251986 0.251986 0.750000 Ca\n0.000000 0.748014 0.750000 Ca\n0.000000 0.251986 0.250000 Ca\n0.748014 0.748014 0.250000 Ca\n0.748014 0.000000 0.750000 Ca\n0.610912 0.000000 0.250000 Sb\n0.610912 0.610912 0.750000 Sb\n0.000000 0.389088 0.750000 Sb\n0.000000 0.610912 0.250000 Sb\n0.389088 0.389088 0.250000 Sb\n0.389088 0.000000 0.750000 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ca",
"Sb"
],
"chemical_system": "Ca-Sb",
"density": 3.7581600080882582,
"density_atomic": 0.03200759251879212,
"volume": 499.881395034824,
"volume_molar": 18.814725776280472,
"formula_full": "Ca10 Sb6",
"formula_reduced": "Ca5Sb3",
"formula_anonymous": "A3B5",
"energy": -61.75206142,
"energy_per_atom": -3.85950383875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:38.694000Z",
"spacegroup": 193
},
{
"id": "mp-28873",
"created_at": "2022-09-04T14:44:27.865394Z",
"structure_string": "Cs1 Br1 O3\n1.0\n3.460485 -3.316076 0.000000\n3.460485 3.316076 0.000000\n0.282792 0.000000 4.784490\nCs Br O\n1 1 3\ndirect\n0.998303 0.998303 0.998303 Cs\n0.466658 0.466658 0.466658 Br\n0.522734 0.118641 0.522734 O\n0.522734 0.522734 0.118641 O\n0.118641 0.522734 0.522734 O\n",
"nsites": 5,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Cs-O",
"density": 3.944049284522915,
"density_atomic": 0.045534745224977684,
"volume": 109.80625839226819,
"volume_molar": 13.225374887343406,
"formula_full": "Cs1 Br1 O3",
"formula_reduced": "CsBrO3",
"formula_anonymous": "ABC3",
"energy": -22.68367378,
"energy_per_atom": -4.5367347559999995,
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"band_gap": 4.1681,
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"updated_at": "2021-11-28T01:36:38.157000Z",
"spacegroup": 160
},
{
"id": "mp-3031",
"created_at": "2022-09-04T14:44:31.351973Z",
"structure_string": "Ba4 Si8 O20\n1.0\n4.708138 0.000000 0.000000\n0.000000 7.791854 0.000000\n0.000000 0.000000 13.724383\nBa Si O\n4 8 20\ndirect\n0.284325 0.750000 0.044095 Ba\n0.784325 0.250000 0.455905 Ba\n0.715675 0.250000 0.955905 Ba\n0.215675 0.750000 0.544095 Ba\n0.644892 0.047783 0.683674 Si\n0.144892 0.952217 0.816326 Si\n0.355108 0.547783 0.316326 Si\n0.855108 0.452217 0.183674 Si\n0.355108 0.952217 0.316326 Si\n0.855108 0.047783 0.183674 Si\n0.644892 0.452217 0.683674 Si\n0.144892 0.547783 0.816326 Si\n0.851116 0.051187 0.781260 O\n0.351116 0.948813 0.718740 O\n0.148884 0.551187 0.218740 O\n0.648884 0.448813 0.281260 O\n0.148884 0.948813 0.218740 O\n0.648884 0.051187 0.281260 O\n0.851116 0.448813 0.781260 O\n0.351116 0.551187 0.718740 O\n0.764441 0.962071 0.586557 O\n0.264441 0.037929 0.913443 O\n0.235559 0.462071 0.413443 O\n0.735559 0.537929 0.086557 O\n0.057856 0.750000 0.837943 O\n0.557856 0.250000 0.662057 O\n0.942144 0.250000 0.162057 O\n0.442144 0.750000 0.337943 O\n0.264441 0.462071 0.913443 O\n0.764441 0.537929 0.586557 O\n0.735559 0.962071 0.086557 O\n0.235559 0.037929 0.413443 O\n",
"nsites": 32,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.6080758624167797,
"density_atomic": 0.06355755161517714,
"volume": 503.48069091381745,
"volume_molar": 9.475098720703318,
"formula_full": "Ba4 Si8 O20",
"formula_reduced": "BaSi2O5",
"formula_anonymous": "AB2C5",
"energy": -257.58074817,
"energy_per_atom": -8.0493983803125,
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"energy_uncorrected": -243.84074817,
"band_gap": 4.7582,
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"updated_at": "2021-11-28T01:36:45.705000Z",
"spacegroup": 62
},
{
"id": "mp-695994",
"created_at": "2022-09-04T14:44:43.464987Z",
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{
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{
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{
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}