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{
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"results": [
{
"id": "mp-1207825",
"created_at": "2022-09-04T14:39:23.650551Z",
"structure_string": "Y16 Mg4 Ni4\n1.0\n0.000000 6.832890 6.832890\n6.832890 0.000000 6.832890\n6.832890 6.832890 0.000000\nY Mg Ni\n16 4 4\ndirect\n0.061766 0.438234 0.438234 Y\n0.438234 0.061766 0.061766 Y\n0.438234 0.061766 0.438234 Y\n0.061766 0.438234 0.061766 Y\n0.438234 0.438234 0.061766 Y\n0.061766 0.061766 0.438234 Y\n0.184055 0.815945 0.815945 Y\n0.815945 0.184055 0.184055 Y\n0.815945 0.184055 0.815945 Y\n0.184055 0.815945 0.184055 Y\n0.815945 0.815945 0.184055 Y\n0.184055 0.184055 0.815945 Y\n0.596286 0.596286 0.596286 Y\n0.596286 0.596286 0.211142 Y\n0.596286 0.211142 0.596286 Y\n0.211142 0.596286 0.596286 Y\n0.829927 0.829927 0.829927 Mg\n0.829927 0.829927 0.510219 Mg\n0.829927 0.510219 0.829927 Mg\n0.510219 0.829927 0.829927 Mg\n0.391283 0.391283 0.391283 Ni\n0.391283 0.391283 0.826150 Ni\n0.391283 0.826150 0.391283 Ni\n0.826150 0.391283 0.391283 Ni\n",
"nsites": 24,
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"elements": [
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"Mg",
"Ni"
],
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"volume": 638.0332082433331,
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"formula_full": "Y16 Mg4 Ni4",
"formula_reduced": "Y4MgNi",
"formula_anonymous": "ABC4",
"energy": -137.85218735,
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"updated_at": "2021-11-28T01:34:42.863000Z",
"spacegroup": 216
},
{
"id": "mp-754788",
"created_at": "2022-09-04T14:39:26.692740Z",
"structure_string": "Mn6 O4 F8\n1.0\n3.344747 3.356920 0.000000\n-3.344747 3.356920 0.000000\n0.000000 0.155742 9.698579\nMn O F\n6 4 8\ndirect\n0.045039 0.013923 0.825726 Mn\n0.986077 0.954961 0.174274 Mn\n0.015573 0.984427 0.500000 Mn\n0.475131 0.513248 0.674760 Mn\n0.512331 0.487669 0.000000 Mn\n0.486752 0.524869 0.325240 Mn\n0.182312 0.795957 0.332507 O\n0.204043 0.817688 0.667493 O\n0.682149 0.679322 0.165937 O\n0.320678 0.317851 0.834063 O\n0.207457 0.792543 0.000000 F\n0.728816 0.718929 0.837229 F\n0.677095 0.700307 0.512290 F\n0.281071 0.271184 0.162771 F\n0.299693 0.322905 0.487710 F\n0.823509 0.176491 0.000000 F\n0.780805 0.208532 0.341332 F\n0.791468 0.219195 0.658668 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.159982610766224,
"density_atomic": 0.0826475791973624,
"volume": 217.79222301255797,
"volume_molar": 7.286530130082975,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.63758918,
"energy_per_atom": -7.5354216211111105,
"energy_above_hull": null,
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"energy_uncorrected": -119.18558918,
"band_gap": 0.0019,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.713000Z",
"spacegroup": 5
},
{
"id": "mp-1234793",
"created_at": "2022-09-04T14:39:23.662335Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.084042 -0.000289 -0.823387\n-0.000838 8.655948 0.000455\n-0.479161 0.000258 7.699827\nMg V H O\n1 6 6 18\ndirect\n0.720416 0.747010 0.511408 Mg\n0.441251 0.443682 0.189079 V\n0.515879 0.956638 0.824974 V\n0.515958 0.537224 0.824953 V\n0.441138 0.050268 0.189091 V\n0.940900 0.246919 0.097757 V\n0.024876 0.746903 0.910805 V\n0.057655 0.155641 0.597809 H\n0.801526 0.246919 0.448569 H\n0.057640 0.338216 0.597807 H\n0.062592 0.656201 0.333582 H\n0.253002 0.746905 0.610302 H\n0.063332 0.838954 0.334428 H\n0.670027 0.408354 0.004316 O\n0.299729 0.913279 0.997076 O\n0.299757 0.580534 0.997058 O\n0.669842 0.085521 0.004316 O\n0.144304 0.410251 0.255228 O\n0.797581 0.893781 0.736878 O\n0.797655 0.600114 0.736791 O\n0.144104 0.083537 0.255326 O\n0.621336 0.246958 0.270536 O\n0.333079 0.746933 0.740367 O\n0.159695 0.246818 0.968229 O\n0.839836 0.746729 0.060677 O\n0.600221 0.566652 0.344612 O\n0.329642 0.055425 0.662515 O\n0.329698 0.438444 0.662545 O\n0.600053 0.927332 0.344690 O\n0.930980 0.246909 0.576415 O\n0.073794 0.747327 0.411859 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"V",
"H",
"O"
],
"chemical_system": "H-Mg-O-V",
"density": 3.0890277989091603,
"density_atomic": 0.09241792185817825,
"volume": 335.43277512311585,
"volume_molar": 6.516204475189774,
"formula_full": "Mg1 V6 H6 O18",
"formula_reduced": "MgV6(HO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -228.89767886,
"energy_per_atom": -7.3837960922580645,
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"energy_uncorrected": -206.33167886,
"band_gap": 1.6176,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.373000Z",
"spacegroup": 6
},
{
"id": "mp-1203285",
"created_at": "2022-09-04T14:39:27.527679Z",
"structure_string": "Sn2 H24 C8 S4 Cl8\n1.0\n12.765721 0.000000 0.000000\n0.000000 7.250308 0.000000\n0.000000 4.901789 8.171421\nSn H C S Cl\n2 24 8 4 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.791996 0.467030 0.400698 H\n0.708004 0.467030 0.900698 H\n0.208004 0.532970 0.599302 H\n0.291996 0.532970 0.099302 H\n0.925593 0.437033 0.356499 H\n0.574407 0.437033 0.856499 H\n0.074407 0.562967 0.643501 H\n0.425593 0.562967 0.143501 H\n0.890739 0.653280 0.388216 H\n0.609261 0.653280 0.888216 H\n0.109261 0.346720 0.611784 H\n0.390739 0.346720 0.111784 H\n0.749217 0.971558 0.168616 H\n0.750783 0.971558 0.668616 H\n0.250783 0.028442 0.831384 H\n0.249217 0.028442 0.331384 H\n0.703312 0.963517 0.993358 H\n0.796688 0.963517 0.493358 H\n0.296688 0.036483 0.006642 H\n0.203312 0.036483 0.506642 H\n0.667398 0.752680 0.196444 H\n0.832602 0.752680 0.696444 H\n0.332602 0.247320 0.803556 H\n0.167398 0.247320 0.303556 H\n0.864695 0.552387 0.340506 C\n0.635305 0.552387 0.840506 C\n0.135305 0.447613 0.659494 C\n0.364695 0.447613 0.159494 C\n0.728702 0.867141 0.121512 C\n0.771298 0.867141 0.621512 C\n0.271298 0.132859 0.878488 C\n0.228702 0.132859 0.378488 C\n0.839733 0.712272 0.123953 S\n0.660267 0.712272 0.623953 S\n0.160267 0.287728 0.876047 S\n0.339733 0.287728 0.376047 S\n0.043598 0.869569 0.816541 Cl\n0.456402 0.869569 0.316541 Cl\n0.956402 0.130431 0.183459 Cl\n0.543598 0.130431 0.683459 Cl\n0.119738 0.735884 0.208163 Cl\n0.380262 0.735884 0.708163 Cl\n0.880262 0.264116 0.791837 Cl\n0.619738 0.264116 0.291837 Cl\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-S-Sn",
"density": 1.6896765208176239,
"density_atomic": 0.06082168401201668,
"volume": 756.3092135185154,
"volume_molar": 9.901305525855205,
"formula_full": "Sn2 H24 C8 S4 Cl8",
"formula_reduced": "SnH12C4(SCl2)2",
"formula_anonymous": "AB2C4D4E12",
"energy": -217.9624142,
"energy_per_atom": -4.738313352173913,
"energy_above_hull": null,
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"band_gap": 2.6757,
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"updated_at": "2021-11-28T01:34:28.466000Z",
"spacegroup": 14
},
{
"id": "mp-1213706",
"created_at": "2022-09-04T14:39:27.096589Z",
"structure_string": "Cs4 Pb4 O6\n1.0\n-4.645615 4.645615 4.645615\n4.645615 -4.645615 4.645615\n4.645615 4.645615 -4.645615\nCs Pb O\n4 4 6\ndirect\n0.489052 0.489052 0.489052 Cs\n0.010948 0.500000 0.000000 Cs\n0.000000 0.010948 0.500000 Cs\n0.500000 0.000000 0.010948 Cs\n0.026606 0.026606 0.026606 Pb\n0.473394 0.500000 0.000000 Pb\n0.000000 0.473394 0.500000 Pb\n0.500000 0.000000 0.473394 Pb\n0.237272 0.987272 0.250000 O\n0.262728 0.512728 0.750000 O\n0.987272 0.250000 0.237272 O\n0.512728 0.750000 0.262728 O\n0.250000 0.237272 0.987272 O\n0.750000 0.262728 0.512728 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"O"
],
"chemical_system": "Cs-O-Pb",
"density": 6.030392221566633,
"density_atomic": 0.03490907959476042,
"volume": 401.04179664769197,
"volume_molar": 17.250929643254977,
"formula_full": "Cs4 Pb4 O6",
"formula_reduced": "Cs2Pb2O3",
"formula_anonymous": "A2B2C3",
"energy": -69.49588048,
"energy_per_atom": -4.963991462857143,
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"updated_at": "2021-11-28T01:34:36.632000Z",
"spacegroup": 199
},
{
"id": "mp-37509",
"created_at": "2022-09-04T14:39:23.971515Z",
"structure_string": "Nb4 Fe4 O16\n1.0\n5.693435 0.000000 0.000000\n0.000000 4.713766 0.000000\n0.000000 0.046642 10.160565\nNb Fe O\n4 4 16\ndirect\n0.831315 0.994881 0.755201 Nb\n0.659102 0.500000 0.500000 Nb\n0.188759 0.000000 0.000000 Nb\n0.831315 0.005119 0.244799 Nb\n0.659330 0.500000 0.000000 Fe\n0.325627 0.497720 0.254585 Fe\n0.325627 0.502280 0.745415 Fe\n0.173171 0.000000 0.500000 Fe\n0.885734 0.772751 0.915275 O\n0.115822 0.773603 0.161684 O\n0.879389 0.766664 0.414301 O\n0.110542 0.782751 0.667750 O\n0.384832 0.729558 0.915577 O\n0.621936 0.729236 0.166166 O\n0.389028 0.721765 0.416454 O\n0.615594 0.733386 0.665867 O\n0.384832 0.270442 0.084423 O\n0.615594 0.266614 0.334133 O\n0.389028 0.278235 0.583546 O\n0.621936 0.270764 0.833834 O\n0.885734 0.227249 0.084725 O\n0.110542 0.217249 0.332250 O\n0.879389 0.233336 0.585699 O\n0.115822 0.226397 0.838316 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"O"
],
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"density": 5.182225780535449,
"density_atomic": 0.08801384555057379,
"volume": 272.6843697132779,
"volume_molar": 6.842265239438501,
"formula_full": "Nb4 Fe4 O16",
"formula_reduced": "NbFeO4",
"formula_anonymous": "ABC4",
"energy": -212.16189835999995,
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"updated_at": "2021-11-28T01:34:35.809000Z",
"spacegroup": 3
},
{
"id": "mp-1041850",
"created_at": "2022-09-04T14:39:21.681012Z",
"structure_string": "Zn8 Co8 Si16 O48\n1.0\n5.290293 0.000000 0.000000\n0.000000 9.115144 0.000000\n0.000000 0.000000 18.508606\nZn Co Si O\n8 8 16 48\ndirect\n0.617770 0.150422 0.375675 Zn\n0.382230 0.849578 0.624325 Zn\n0.617770 0.650422 0.124325 Zn\n0.117770 0.849578 0.124325 Zn\n0.882230 0.150422 0.875675 Zn\n0.382230 0.349578 0.875675 Zn\n0.117770 0.349578 0.375675 Zn\n0.882230 0.650422 0.624325 Zn\n0.374600 0.991489 0.876276 Co\n0.625400 0.008511 0.123724 Co\n0.874600 0.008511 0.623724 Co\n0.125400 0.991489 0.376276 Co\n0.374600 0.491489 0.623724 Co\n0.625400 0.508511 0.376276 Co\n0.874600 0.508511 0.876276 Co\n0.125400 0.491489 0.123724 Co\n0.565468 0.660873 0.772323 Si\n0.713571 0.835377 0.473948 Si\n0.786429 0.835377 0.973948 Si\n0.934532 0.160873 0.227677 Si\n0.065468 0.339127 0.727677 Si\n0.434532 0.839127 0.272323 Si\n0.213571 0.664623 0.473948 Si\n0.713571 0.335377 0.026052 Si\n0.786429 0.335377 0.526052 Si\n0.934532 0.660873 0.272323 Si\n0.434532 0.339127 0.227677 Si\n0.565468 0.160873 0.727677 Si\n0.286429 0.164623 0.526052 Si\n0.065468 0.839127 0.772323 Si\n0.286429 0.664623 0.973948 Si\n0.213571 0.164623 0.026052 Si\n0.927845 0.501054 0.310554 O\n0.306012 0.017213 0.067226 O\n0.072155 0.498946 0.689446 O\n0.713954 0.340339 0.937158 O\n0.213954 0.159661 0.937158 O\n0.917759 0.204330 0.051169 O\n0.946263 0.660619 0.183841 O\n0.053737 0.839381 0.683841 O\n0.713954 0.840339 0.562842 O\n0.946263 0.160619 0.316159 O\n0.427845 0.498946 0.189446 O\n0.786046 0.340339 0.437158 O\n0.693988 0.982787 0.932774 O\n0.446263 0.839381 0.183841 O\n0.572155 0.001054 0.689446 O\n0.306012 0.517213 0.432774 O\n0.427845 0.998946 0.310554 O\n0.164482 0.767234 0.302627 O\n0.335518 0.767234 0.802627 O\n0.582241 0.704330 0.948831 O\n0.786046 0.840339 0.062842 O\n0.553737 0.660619 0.683841 O\n0.806012 0.482787 0.067226 O\n0.164482 0.267234 0.197373 O\n0.286046 0.159661 0.437158 O\n0.553737 0.160619 0.816159 O\n0.693988 0.482787 0.567226 O\n0.213954 0.659661 0.562842 O\n0.193988 0.517213 0.932774 O\n0.664482 0.732766 0.302627 O\n0.072155 0.998946 0.810554 O\n0.835518 0.732766 0.802627 O\n0.835518 0.232766 0.697373 O\n0.806012 0.982787 0.432774 O\n0.286046 0.659661 0.062842 O\n0.193988 0.017213 0.567226 O\n0.335518 0.267234 0.697373 O\n0.082241 0.795670 0.948831 O\n0.417759 0.795670 0.448831 O\n0.664482 0.232766 0.197373 O\n0.417759 0.295670 0.051169 O\n0.582241 0.204330 0.551169 O\n0.082241 0.295670 0.551169 O\n0.446263 0.339381 0.316159 O\n0.572155 0.501054 0.810554 O\n0.917759 0.704330 0.448831 O\n0.053737 0.339381 0.816159 O\n0.927845 0.001054 0.189446 O\n",
"nsites": 80,
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"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 4.115592055289007,
"density_atomic": 0.08963404932206116,
"volume": 892.517972858223,
"volume_molar": 6.718586079227597,
"formula_full": "Zn8 Co8 Si16 O48",
"formula_reduced": "ZnCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -594.2775565000001,
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"updated_at": "2021-11-28T01:34:43.450000Z",
"spacegroup": 61
},
{
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0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.494000Z",
"spacegroup": 14
}
]
}