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{
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"results": [
{
"id": "mp-756780",
"created_at": "2022-09-04T14:41:32.250495Z",
"structure_string": "Ti3 Mn3 Cr2 O16\n1.0\n2.936160 5.073573 0.000000\n-2.936160 5.073573 0.000000\n0.000000 0.028508 8.906889\nTi Mn Cr O\n3 3 2 16\ndirect\n0.831261 0.329644 0.209831 Ti\n0.329644 0.831261 0.209831 Ti\n0.159375 0.159375 0.707475 Ti\n0.828435 0.828435 0.209799 Mn\n0.659572 0.169801 0.710236 Mn\n0.169801 0.659572 0.710236 Mn\n0.671742 0.671742 0.487644 Cr\n0.333872 0.333872 0.985189 Cr\n0.832616 0.339427 0.602212 O\n0.526230 0.526230 0.343929 O\n0.667783 0.667783 0.097981 O\n0.995684 0.995684 0.315201 O\n0.995619 0.995619 0.815726 O\n0.339427 0.832616 0.602212 O\n0.955184 0.529158 0.339822 O\n0.529158 0.955184 0.339822 O\n0.170986 0.170986 0.104900 O\n0.828511 0.828511 0.603960 O\n0.480418 0.050074 0.840977 O\n0.050074 0.480418 0.840977 O\n0.336685 0.336685 0.600456 O\n0.655897 0.171970 0.101243 O\n0.479888 0.479888 0.834833 O\n0.171970 0.655897 0.101243 O\n",
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"elements": [
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"Mn",
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"O"
],
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"density": 4.182485075145943,
"density_atomic": 0.09044021260604293,
"volume": 265.3686817891934,
"volume_molar": 6.658698145959047,
"formula_full": "Ti3 Mn3 Cr2 O16",
"formula_reduced": "Ti3Mn3Cr2O16",
"formula_anonymous": "A2B3C3D16",
"energy": -207.34362755,
"energy_per_atom": -8.639317814583334,
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"spacegroup": 8
},
{
"id": "mp-771095",
"created_at": "2022-09-04T14:41:20.353442Z",
"structure_string": "Mn3 Cr3 Sn2 O16\n1.0\n2.917632 5.070375 0.000000\n-2.917632 5.070375 0.000000\n0.000000 0.022508 9.511603\nMn Cr Sn O\n3 3 2 16\ndirect\n0.829738 0.829738 0.785362 Mn\n0.166712 0.663494 0.285690 Mn\n0.663494 0.166712 0.285690 Mn\n0.332656 0.828615 0.786197 Cr\n0.828615 0.332656 0.786197 Cr\n0.165443 0.165443 0.291614 Cr\n0.670193 0.670193 0.508323 Sn\n0.334086 0.334086 0.010354 Sn\n0.325018 0.841601 0.390951 O\n0.523705 0.523705 0.671893 O\n0.669609 0.669609 0.893038 O\n0.996815 0.996815 0.688290 O\n0.996947 0.996947 0.187458 O\n0.841601 0.325018 0.390951 O\n0.518665 0.964789 0.669159 O\n0.964789 0.518665 0.669159 O\n0.165065 0.165065 0.889510 O\n0.841864 0.841864 0.394919 O\n0.037307 0.482215 0.171808 O\n0.482215 0.037307 0.171808 O\n0.337712 0.337712 0.392223 O\n0.161135 0.679046 0.893098 O\n0.482720 0.482720 0.170105 O\n0.679046 0.161135 0.893098 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Mn-O-Sn",
"density": 4.804328961199406,
"density_atomic": 0.08528191360683465,
"volume": 281.4195763786965,
"volume_molar": 7.061451256550339,
"formula_full": "Mn3 Cr3 Sn2 O16",
"formula_reduced": "Mn3Cr3(SnO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -188.97561342,
"energy_per_atom": -7.8739838925,
"energy_above_hull": null,
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"energy_uncorrected": -166.98261342,
"band_gap": 0.5169999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.383000Z",
"spacegroup": 8
},
{
"id": "mp-752786",
"created_at": "2022-09-04T14:41:20.094321Z",
"structure_string": "Ti3 Co3 Te2 O16\n1.0\n3.001435 5.232135 0.000000\n-3.001435 5.232135 0.000000\n0.000000 0.238518 9.294643\nTi Co Te O\n3 3 2 16\ndirect\n0.340897 0.836368 0.791343 Ti\n0.836368 0.340897 0.791343 Ti\n0.163291 0.163291 0.293920 Ti\n0.829283 0.829283 0.792666 Co\n0.165335 0.653713 0.286248 Co\n0.653713 0.165335 0.286248 Co\n0.670532 0.670532 0.511753 Te\n0.338896 0.338896 0.012887 Te\n0.356388 0.831328 0.397799 O\n0.524666 0.524666 0.654712 O\n0.650666 0.650666 0.898125 O\n0.008730 0.008730 0.707072 O\n0.998319 0.998319 0.206672 O\n0.831328 0.356388 0.397799 O\n0.510549 0.953166 0.651961 O\n0.953166 0.510549 0.651961 O\n0.182773 0.182773 0.894985 O\n0.830360 0.830360 0.407712 O\n0.045550 0.468156 0.151896 O\n0.468156 0.045550 0.151896 O\n0.328757 0.328757 0.390350 O\n0.182801 0.652020 0.900019 O\n0.476862 0.476862 0.155067 O\n0.652020 0.182801 0.900019 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te-Ti",
"density": 4.730295558460448,
"density_atomic": 0.08221302889461975,
"volume": 291.9245321901846,
"volume_molar": 7.325044267276845,
"formula_full": "Ti3 Co3 Te2 O16",
"formula_reduced": "Ti3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -180.25096807,
"energy_per_atom": -7.510457002916667,
"energy_above_hull": null,
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"energy_uncorrected": -164.34496807,
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"updated_at": "2021-11-28T01:35:17.683000Z",
"spacegroup": 8
},
{
"id": "mp-757950",
"created_at": "2022-09-04T14:45:17.376596Z",
"structure_string": "Cr3 Fe3 Te2 O16\n1.0\n3.013281 5.213183 0.000000\n-3.013281 5.213183 0.000000\n0.000000 0.079332 9.206750\nCr Fe Te O\n3 3 2 16\ndirect\n0.340900 0.832415 0.786855 Cr\n0.832415 0.340900 0.786855 Cr\n0.172291 0.172291 0.282658 Cr\n0.832078 0.832078 0.794916 Fe\n0.171619 0.663937 0.294119 Fe\n0.663937 0.171619 0.294119 Fe\n0.668246 0.668246 0.512459 Te\n0.332389 0.332389 0.010049 Te\n0.351274 0.825716 0.401517 O\n0.523036 0.523036 0.656231 O\n0.662840 0.662840 0.890742 O\n0.004758 0.004758 0.704837 O\n0.007371 0.007371 0.205161 O\n0.825716 0.351274 0.401517 O\n0.521065 0.955671 0.653779 O\n0.955671 0.521065 0.653779 O\n0.173238 0.173238 0.900272 O\n0.826554 0.826554 0.401376 O\n0.043252 0.468664 0.153402 O\n0.468664 0.043252 0.153402 O\n0.324561 0.324561 0.392663 O\n0.171969 0.651855 0.901389 O\n0.473991 0.473991 0.150927 O\n0.651855 0.171969 0.901389 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Te",
"O"
],
"chemical_system": "Cr-Fe-O-Te",
"density": 4.791899370352982,
"density_atomic": 0.08297214010310908,
"volume": 289.2537178163094,
"volume_molar": 7.258027516846397,
"formula_full": "Cr3 Fe3 Te2 O16",
"formula_reduced": "Cr3Fe3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -180.74831686,
"energy_per_atom": -7.5311798691666665,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:37:03.607000Z",
"spacegroup": 8
},
{
"id": "mp-850531",
"created_at": "2022-09-04T14:45:11.474382Z",
"structure_string": "Mn3 Nb2 Co3 O16\n1.0\n2.886919 4.981866 0.000000\n-2.886919 4.981866 0.000000\n0.000000 0.163114 9.324520\nMn Nb Co O\n3 2 3 16\ndirect\n0.170306 0.170306 0.214756 Mn\n0.336036 0.836017 0.715648 Mn\n0.836017 0.336036 0.715648 Mn\n0.341821 0.341821 0.496837 Nb\n0.675322 0.675322 0.998955 Nb\n0.168104 0.666223 0.215106 Co\n0.666223 0.168104 0.215106 Co\n0.832840 0.832840 0.713240 Co\n0.162913 0.675354 0.599484 O\n0.482250 0.482250 0.329139 O\n0.340005 0.340005 0.112455 O\n0.996357 0.996357 0.309215 O\n0.000095 0.000095 0.813940 O\n0.675354 0.162913 0.599484 O\n0.035115 0.487254 0.330858 O\n0.487254 0.035115 0.330858 O\n0.838606 0.838606 0.102418 O\n0.167168 0.167168 0.597441 O\n0.517031 0.965995 0.831918 O\n0.965995 0.517031 0.831918 O\n0.668762 0.668762 0.608941 O\n0.330351 0.838529 0.099995 O\n0.517981 0.517981 0.832984 O\n0.838529 0.330351 0.099995 O\n",
"nsites": 24,
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"elements": [
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mn-Nb-O",
"density": 4.8501916678127275,
"density_atomic": 0.08948044197354925,
"volume": 268.21503638856063,
"volume_molar": 6.7301195961684765,
"formula_full": "Mn3 Nb2 Co3 O16",
"formula_reduced": "Mn3Nb2Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -193.52242767,
"energy_per_atom": -8.063434486250001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 8
},
{
"id": "mp-754681",
"created_at": "2022-09-04T14:45:04.124838Z",
"structure_string": "Mn3 Cr2 Sb3 O16\n1.0\n6.086893 0.031637 0.010580\n-3.016049 5.223837 0.000078\n0.014838 0.008730 9.046674\nMn Cr Sb O\n3 2 3 16\ndirect\n0.661600 0.830803 0.214706 Mn\n0.827139 0.662423 0.710125 Mn\n0.827128 0.164737 0.710130 Mn\n0.340179 0.670082 0.492845 Cr\n0.682153 0.341096 0.984071 Cr\n0.164147 0.830663 0.209828 Sb\n0.164140 0.333505 0.209820 Sb\n0.329189 0.164598 0.709473 Sb\n0.162900 0.832141 0.604177 O\n0.043628 0.521810 0.347107 O\n0.306259 0.653156 0.086161 O\n0.023030 0.011516 0.326789 O\n0.988887 0.994466 0.815739 O\n0.162873 0.330767 0.604188 O\n0.475129 0.952280 0.337391 O\n0.475102 0.522830 0.337400 O\n0.334594 0.167318 0.096661 O\n0.675213 0.837619 0.603305 O\n0.531138 0.483085 0.837654 O\n0.531158 0.048063 0.837661 O\n0.672136 0.336056 0.599937 O\n0.835469 0.670671 0.105168 O\n0.951328 0.475686 0.830232 O\n0.835481 0.164829 0.105153 O\n",
"nsites": 24,
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],
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"density": 5.122744176222535,
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"volume": 288.51864155143977,
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"formula_full": "Mn3 Cr2 Sb3 O16",
"formula_reduced": "Mn3Cr2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -183.92313076,
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"updated_at": "2021-11-28T01:36:47.447000Z",
"spacegroup": 8
},
{
"id": "mp-1176495",
"created_at": "2022-09-04T14:44:03.756198Z",
"structure_string": "Mn2 Cr3 Sb3 O16\n1.0\n3.062243 5.277534 0.000000\n-3.062243 5.277534 0.000000\n0.000000 0.075219 8.938667\nMn Cr Sb O\n2 3 3 16\ndirect\n0.341739 0.341739 0.521820 Mn\n0.672969 0.672969 0.004729 Mn\n0.660092 0.167231 0.792100 Cr\n0.167231 0.660092 0.792100 Cr\n0.829574 0.829574 0.288953 Cr\n0.165661 0.165661 0.794910 Sb\n0.829938 0.333015 0.289901 Sb\n0.333015 0.829938 0.289901 Sb\n0.664007 0.170450 0.398136 O\n0.474962 0.474962 0.658900 O\n0.329320 0.329320 0.903168 O\n0.001620 0.001620 0.689502 O\n0.999771 0.999771 0.178903 O\n0.170450 0.664007 0.398136 O\n0.473920 0.053791 0.652693 O\n0.053791 0.473920 0.652693 O\n0.829916 0.829916 0.903486 O\n0.168487 0.168487 0.396775 O\n0.948608 0.523777 0.157365 O\n0.523777 0.948608 0.157365 O\n0.663672 0.663672 0.407356 O\n0.828314 0.347111 0.901136 O\n0.522113 0.522113 0.153108 O\n0.347111 0.828314 0.901136 O\n",
"nsites": 24,
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],
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"volume": 288.91723142179563,
"volume_molar": 7.249584315048118,
"formula_full": "Mn2 Cr3 Sb3 O16",
"formula_reduced": "Mn2Cr3Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -185.17957919000003,
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"band_gap": 0.8158000000000003,
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"updated_at": "2021-11-28T01:36:24.428000Z",
"spacegroup": 8
},
{
"id": "mp-1178389",
"created_at": "2022-09-04T14:44:09.571329Z",
"structure_string": "Fe2 Co3 Sb3 O16\n1.0\n3.005193 5.120899 0.000000\n-3.005193 5.120899 0.000000\n0.000000 0.161458 9.021238\nFe Co Sb O\n2 3 3 16\ndirect\n0.673749 0.673749 0.497151 Fe\n0.341675 0.341675 0.980449 Fe\n0.832272 0.832272 0.203367 Co\n0.664838 0.165249 0.711788 Co\n0.165249 0.664838 0.711788 Co\n0.829128 0.334466 0.211181 Sb\n0.334466 0.829128 0.211181 Sb\n0.164666 0.164666 0.712883 Sb\n0.827067 0.325469 0.604903 O\n0.513452 0.513452 0.344041 O\n0.674010 0.674010 0.092322 O\n0.988827 0.988827 0.317700 O\n0.990264 0.990264 0.819664 O\n0.325469 0.827067 0.604903 O\n0.957961 0.516193 0.339925 O\n0.516193 0.957961 0.339925 O\n0.168640 0.168640 0.095799 O\n0.839900 0.839900 0.614692 O\n0.486919 0.049442 0.840173 O\n0.049442 0.486919 0.840173 O\n0.340007 0.340007 0.602337 O\n0.665570 0.173033 0.095738 O\n0.477299 0.477299 0.826022 O\n0.173033 0.665570 0.095738 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.4407805987007745,
"density_atomic": 0.08643637133627345,
"volume": 277.66089238788163,
"volume_molar": 6.967137406279316,
"formula_full": "Fe2 Co3 Sb3 O16",
"formula_reduced": "Fe2Co3Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -165.28114390000002,
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"updated_at": "2021-11-28T01:36:27.189000Z",
"spacegroup": 8
},
{
"id": "mp-763292",
"created_at": "2022-09-04T14:44:09.521159Z",
"structure_string": "Ti3 Mn3 Sb2 O16\n1.0\n5.954211 0.000000 0.000000\n-2.926524 5.223282 0.000000\n-0.150322 -0.138754 9.355751\nTi Mn Sb O\n3 3 2 16\ndirect\n0.837085 0.662044 0.213798 Ti\n0.336071 0.168297 0.210886 Ti\n0.172548 0.848453 0.710085 Ti\n0.831680 0.166992 0.205055 Mn\n0.663735 0.833558 0.707402 Mn\n0.167628 0.345059 0.712335 Mn\n0.670528 0.337833 0.489839 Sb\n0.334543 0.657610 0.986899 Sb\n0.837100 0.662813 0.604259 O\n0.521358 0.480340 0.338871 O\n0.665272 0.329875 0.106316 O\n0.000598 0.003521 0.300149 O\n0.000415 0.007823 0.802530 O\n0.340630 0.170776 0.604862 O\n0.955187 0.493334 0.342917 O\n0.511356 0.049415 0.344103 O\n0.172954 0.821454 0.105897 O\n0.844219 0.184963 0.599019 O\n0.464783 0.948609 0.842674 O\n0.040600 0.517823 0.835469 O\n0.330466 0.660274 0.609716 O\n0.659164 0.812932 0.099740 O\n0.458356 0.495309 0.840919 O\n0.183924 0.341093 0.101980 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 4.610776626677787,
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"volume": 290.96875047227473,
"volume_molar": 7.3010615504389795,
"formula_full": "Ti3 Mn3 Sb2 O16",
"formula_reduced": "Ti3Mn3(SbO8)2",
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"energy": -196.73271529,
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}