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{
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"results": [
{
"id": "mp-1279412",
"created_at": "2022-09-04T14:39:23.638040Z",
"structure_string": "Li6 Cr2 Co4 O12\n1.0\n0.032203 -2.977199 5.053835\n-3.434050 -4.055431 -2.595433\n6.023541 -2.842151 -0.028884\nLi Cr Co O\n6 2 4 12\ndirect\n0.166582 0.834261 0.332328 Li\n0.666609 0.834203 0.332318 Li\n0.499356 0.502354 0.997039 Li\n0.999339 0.502362 0.997060 Li\n0.332195 0.166759 0.667835 Li\n0.832225 0.166766 0.667834 Li\n0.665669 0.334958 0.332756 Cr\n0.165695 0.335012 0.332720 Cr\n0.495776 0.998385 0.002179 Co\n0.835467 0.671419 0.663455 Co\n0.995787 0.998389 0.002193 Co\n0.335473 0.671429 0.663479 Co\n0.234417 0.236884 0.010883 O\n0.734392 0.236890 0.010936 O\n0.096755 0.432993 0.655037 O\n0.596748 0.432984 0.655062 O\n0.421142 0.571552 0.338925 O\n0.921140 0.571552 0.338928 O\n0.410173 0.098259 0.326356 O\n0.910264 0.098349 0.326348 O\n0.073249 0.903510 0.674698 O\n0.573253 0.903508 0.674706 O\n0.257920 0.766269 0.990936 O\n0.757928 0.766267 0.990919 O\n",
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"volume": 219.38739256141557,
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"formula_full": "Li6 Cr2 Co4 O12",
"formula_reduced": "Li3Cr(CoO3)2",
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"spacegroup": 2
},
{
"id": "mp-1204736",
"created_at": "2022-09-04T14:39:23.639726Z",
"structure_string": "Ca4 Fe12 Se18 Cl8 O54\n1.0\n6.162258 -10.673344 0.000000\n6.162258 10.673344 0.000000\n0.000000 0.000000 12.961894\nCa Fe Se Cl O\n4 12 18 8 54\ndirect\n0.666667 0.333333 0.615060 Ca\n0.333333 0.666667 0.115060 Ca\n0.333333 0.666667 0.384940 Ca\n0.666667 0.333333 0.884940 Ca\n0.106620 0.415263 0.750000 Fe\n0.584737 0.691356 0.750000 Fe\n0.308644 0.893380 0.750000 Fe\n0.893380 0.584737 0.250000 Fe\n0.415263 0.308644 0.250000 Fe\n0.691356 0.106620 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.969033 0.555385 0.750000 Se\n0.444615 0.413648 0.750000 Se\n0.586352 0.030967 0.750000 Se\n0.030967 0.444615 0.250000 Se\n0.555385 0.586352 0.250000 Se\n0.413648 0.969033 0.250000 Se\n0.193318 0.364203 0.509531 Se\n0.635797 0.829115 0.509531 Se\n0.170885 0.806682 0.509531 Se\n0.806682 0.635797 0.009531 Se\n0.364203 0.170885 0.009531 Se\n0.829115 0.193318 0.009531 Se\n0.806682 0.635797 0.490469 Se\n0.364203 0.170885 0.490469 Se\n0.829115 0.193318 0.490469 Se\n0.193318 0.364203 0.990469 Se\n0.635797 0.829115 0.990469 Se\n0.170885 0.806682 0.990469 Se\n0.927360 0.218056 0.750000 Cl\n0.781944 0.709304 0.750000 Cl\n0.290696 0.072640 0.750000 Cl\n0.072640 0.781944 0.250000 Cl\n0.218056 0.290696 0.250000 Cl\n0.709304 0.927360 0.250000 Cl\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n0.834660 0.333771 0.521748 O\n0.666229 0.500889 0.521748 O\n0.499111 0.165340 0.521748 O\n0.165340 0.666229 0.021748 O\n0.333771 0.499111 0.021748 O\n0.500889 0.834660 0.021748 O\n0.165340 0.666229 0.478252 O\n0.333771 0.499111 0.478252 O\n0.500889 0.834660 0.478252 O\n0.834660 0.333771 0.978252 O\n0.666229 0.500889 0.978252 O\n0.499111 0.165340 0.978252 O\n0.191140 0.379332 0.640213 O\n0.620668 0.811808 0.640213 O\n0.188192 0.808860 0.640213 O\n0.808860 0.620668 0.140213 O\n0.379332 0.188192 0.140213 O\n0.811808 0.191140 0.140213 O\n0.808860 0.620668 0.359787 O\n0.379332 0.188192 0.359787 O\n0.811808 0.191140 0.359787 O\n0.191140 0.379332 0.859787 O\n0.620668 0.811808 0.859787 O\n0.188192 0.808860 0.859787 O\n0.816461 0.443031 0.750000 O\n0.556969 0.373430 0.750000 O\n0.626570 0.183539 0.750000 O\n0.183539 0.556969 0.250000 O\n0.443031 0.626570 0.250000 O\n0.373430 0.816461 0.250000 O\n0.035113 0.500432 0.654888 O\n0.499568 0.534681 0.654888 O\n0.465319 0.964887 0.654888 O\n0.964887 0.499568 0.154888 O\n0.500432 0.465319 0.154888 O\n0.534681 0.035113 0.154888 O\n0.964887 0.499568 0.345112 O\n0.500432 0.465319 0.345112 O\n0.534681 0.035113 0.345112 O\n0.035113 0.500432 0.845112 O\n0.499568 0.534681 0.845112 O\n0.465319 0.964887 0.845112 O\n0.911576 0.592599 0.538234 O\n0.407401 0.318977 0.538234 O\n0.681023 0.088424 0.538234 O\n0.088424 0.407401 0.038234 O\n0.592599 0.681023 0.038234 O\n0.318977 0.911576 0.038234 O\n0.088424 0.407401 0.461766 O\n0.592599 0.681023 0.461766 O\n0.318977 0.911576 0.461766 O\n0.911576 0.592599 0.961766 O\n0.407401 0.318977 0.961766 O\n0.681023 0.088424 0.961766 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ca",
"Fe",
"Se",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O-Se",
"density": 3.3105698951374785,
"density_atomic": 0.05630311040342555,
"volume": 1705.0567777186113,
"volume_molar": 10.695929082514072,
"formula_full": "Ca4 Fe12 Se18 Cl8 O54",
"formula_reduced": "Ca2Fe6Se9Cl4O27",
"formula_anonymous": "A2B4C6D9E27",
"energy": -576.54688263,
"energy_per_atom": -6.0056966940625,
"energy_above_hull": null,
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"energy_uncorrected": -507.4648826299999,
"band_gap": 0.3869000000000001,
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"is_magnetic": true,
"total_magnetization": 0.7598524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.351000Z",
"spacegroup": 176
},
{
"id": "mp-649453",
"created_at": "2022-09-04T14:39:23.648979Z",
"structure_string": "Ca12 B4 C4 N4 Cl8\n1.0\n3.851151 0.000000 0.000000\n0.000000 11.236457 0.000000\n0.000000 0.000000 13.902994\nCa B C N Cl\n12 4 4 4 8\ndirect\n0.750000 0.068244 0.363225 Ca\n0.750000 0.799348 0.813258 Ca\n0.250000 0.200652 0.186742 Ca\n0.250000 0.299348 0.686742 Ca\n0.750000 0.700652 0.313258 Ca\n0.250000 0.568244 0.136775 Ca\n0.250000 0.137954 0.895868 Ca\n0.250000 0.931756 0.636775 Ca\n0.750000 0.431756 0.863225 Ca\n0.750000 0.862046 0.104132 Ca\n0.250000 0.362046 0.395868 Ca\n0.750000 0.637954 0.604132 Ca\n0.250000 0.897150 0.243529 B\n0.750000 0.397150 0.256471 B\n0.250000 0.602850 0.743529 B\n0.750000 0.102850 0.756471 B\n0.750000 0.277327 0.293632 C\n0.750000 0.222673 0.793632 C\n0.250000 0.777327 0.206368 C\n0.250000 0.722673 0.706368 C\n0.250000 0.485914 0.770019 N\n0.750000 0.985914 0.729981 N\n0.250000 0.014086 0.270019 N\n0.750000 0.514086 0.229981 N\n0.250000 0.605959 0.446599 Cl\n0.750000 0.105959 0.053401 Cl\n0.250000 0.360045 0.011909 Cl\n0.250000 0.894041 0.946599 Cl\n0.750000 0.639955 0.988091 Cl\n0.750000 0.860045 0.488091 Cl\n0.750000 0.394041 0.553401 Cl\n0.250000 0.139955 0.511909 Cl\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ca",
"B",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Ca-Cl-N",
"density": 2.5168391634417846,
"density_atomic": 0.05318898485146161,
"volume": 601.6283275449777,
"volume_molar": 11.322157730247627,
"formula_full": "Ca12 B4 C4 N4 Cl8",
"formula_reduced": "Ca3BCNCl2",
"formula_anonymous": "ABCD2E3",
"energy": -185.5078812,
"energy_per_atom": -5.7971212875,
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"updated_at": "2021-11-28T01:34:34.835000Z",
"spacegroup": 62
},
{
"id": "mp-554185",
"created_at": "2022-09-04T14:39:23.652084Z",
"structure_string": "Al16 P16 O64\n1.0\n6.948693 11.437923 0.000000\n-6.948693 11.437923 0.000000\n0.000000 2.147695 14.069767\nAl P O\n16 16 64\ndirect\n0.144873 0.373092 0.437775 Al\n0.369191 0.963403 0.596107 Al\n0.271433 0.052607 0.303495 Al\n0.728567 0.947393 0.696505 Al\n0.947393 0.728567 0.196505 Al\n0.036597 0.630809 0.903893 Al\n0.181918 0.957593 0.991174 Al\n0.630809 0.036597 0.403893 Al\n0.042407 0.818082 0.508826 Al\n0.963403 0.369191 0.096107 Al\n0.626908 0.855127 0.062225 Al\n0.052607 0.271433 0.803495 Al\n0.818082 0.042407 0.008826 Al\n0.957593 0.181918 0.491174 Al\n0.855127 0.626908 0.562225 Al\n0.373092 0.144873 0.937775 Al\n0.814256 0.048411 0.510388 P\n0.629941 0.849406 0.560229 P\n0.632455 0.036342 0.899780 P\n0.150594 0.370059 0.939771 P\n0.046023 0.275808 0.301416 P\n0.849406 0.629941 0.060229 P\n0.953977 0.724192 0.698584 P\n0.048411 0.814256 0.010388 P\n0.367545 0.963658 0.100220 P\n0.275808 0.046023 0.801416 P\n0.036342 0.632455 0.399780 P\n0.370059 0.150594 0.439771 P\n0.963658 0.367545 0.600220 P\n0.185744 0.951589 0.489612 P\n0.724192 0.953977 0.198584 P\n0.951589 0.185744 0.989612 P\n0.827128 0.848045 0.235700 O\n0.508981 0.862648 0.570316 O\n0.919017 0.647905 0.652997 O\n0.916082 0.937560 0.480592 O\n0.062440 0.083918 0.019408 O\n0.653258 0.904986 0.463569 O\n0.083918 0.062440 0.519408 O\n0.352095 0.080983 0.847003 O\n0.904986 0.653258 0.963569 O\n0.716274 0.073001 0.929467 O\n0.128421 0.511543 0.423019 O\n0.720753 0.081683 0.443474 O\n0.711603 0.722524 0.564905 O\n0.918317 0.279247 0.056526 O\n0.081683 0.720753 0.943474 O\n0.078238 0.350459 0.547576 O\n0.847688 0.144596 0.502079 O\n0.763890 0.026380 0.125644 O\n0.649541 0.921762 0.952424 O\n0.511543 0.128421 0.923019 O\n0.350459 0.078238 0.047576 O\n0.024507 0.656053 0.781618 O\n0.279247 0.918317 0.556526 O\n0.871579 0.488457 0.576981 O\n0.236110 0.973620 0.874356 O\n0.024597 0.650950 0.292412 O\n0.905665 0.645012 0.141864 O\n0.032449 0.771255 0.114223 O\n0.855404 0.152312 0.997921 O\n0.095014 0.346742 0.036431 O\n0.848045 0.827128 0.735700 O\n0.026380 0.763890 0.625644 O\n0.277476 0.288397 0.935095 O\n0.172872 0.151955 0.764300 O\n0.354988 0.094335 0.358136 O\n0.137352 0.491019 0.929684 O\n0.080983 0.352095 0.347003 O\n0.973620 0.236110 0.374356 O\n0.771255 0.032449 0.614223 O\n0.975493 0.343947 0.218382 O\n0.491019 0.137352 0.429684 O\n0.645012 0.905665 0.641864 O\n0.151955 0.172872 0.264300 O\n0.346742 0.095014 0.536431 O\n0.967551 0.228745 0.885777 O\n0.722524 0.711603 0.064905 O\n0.144596 0.847688 0.002079 O\n0.094335 0.354988 0.858136 O\n0.650950 0.024597 0.792412 O\n0.926999 0.283726 0.570533 O\n0.656053 0.024507 0.281618 O\n0.647905 0.919017 0.152997 O\n0.862648 0.508981 0.070316 O\n0.488457 0.871579 0.076981 O\n0.283726 0.926999 0.070533 O\n0.228745 0.967551 0.385777 O\n0.975403 0.349050 0.707588 O\n0.937560 0.916082 0.980592 O\n0.288397 0.277476 0.435095 O\n0.073001 0.716274 0.429467 O\n0.921762 0.649541 0.452424 O\n0.152312 0.855404 0.497921 O\n0.343947 0.975493 0.718382 O\n0.349050 0.975403 0.207588 O\n",
"nsites": 96,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4487519055688285,
"density_atomic": 0.042924380781815104,
"volume": 2236.4912027029254,
"volume_molar": 14.029650865811155,
"formula_full": "Al16 P16 O64",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -761.4412103,
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"is_magnetic": false,
"total_magnetization": 1.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.084000Z",
"spacegroup": 15
},
{
"id": "mp-10552",
"created_at": "2022-09-04T14:40:40.140209Z",
"structure_string": "Rb4 B4 Se12\n1.0\n12.701163 0.000000 0.000000\n0.000000 6.283839 0.000000\n0.000000 1.898788 7.259752\nRb B Se\n4 4 12\ndirect\n0.922189 0.290135 0.258095 Rb\n0.422189 0.209865 0.741905 Rb\n0.077811 0.709865 0.741905 Rb\n0.577811 0.790135 0.258095 Rb\n0.768088 0.309510 0.705977 B\n0.268088 0.190490 0.294023 B\n0.231912 0.690490 0.294023 B\n0.731912 0.809510 0.705977 B\n0.820657 0.816853 0.939661 Se\n0.320657 0.683147 0.060339 Se\n0.179343 0.183147 0.060339 Se\n0.679343 0.316853 0.939661 Se\n0.592352 0.658859 0.803983 Se\n0.092352 0.841141 0.196017 Se\n0.407648 0.341141 0.196017 Se\n0.907648 0.158859 0.803983 Se\n0.803363 0.620053 0.547750 Se\n0.303363 0.879947 0.452250 Se\n0.196637 0.379947 0.452250 Se\n0.696637 0.120053 0.547750 Se\n",
"nsites": 20,
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"elements": [
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],
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"volume": 579.4157869268114,
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"formula_full": "Rb4 B4 Se12",
"formula_reduced": "RbBSe3",
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"energy": -89.24650578,
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"updated_at": "2021-11-28T01:35:02.758000Z",
"spacegroup": 14
},
{
"id": "mp-21559",
"created_at": "2022-09-04T14:40:40.195013Z",
"structure_string": "Zr24 Te12\n1.0\n3.855839 0.000000 0.000000\n0.000000 10.770496 0.000000\n0.000000 0.000000 20.114778\nZr Te\n24 12\ndirect\n0.250000 0.609338 0.984647 Zr\n0.750000 0.390662 0.015353 Zr\n0.750000 0.109338 0.515353 Zr\n0.250000 0.890662 0.484647 Zr\n0.250000 0.077795 0.645668 Zr\n0.750000 0.922205 0.354332 Zr\n0.750000 0.577795 0.854332 Zr\n0.250000 0.422205 0.145668 Zr\n0.250000 0.388255 0.533029 Zr\n0.750000 0.611745 0.466971 Zr\n0.750000 0.888255 0.966971 Zr\n0.250000 0.111745 0.033029 Zr\n0.250000 0.146662 0.395866 Zr\n0.750000 0.853338 0.604134 Zr\n0.750000 0.646662 0.104134 Zr\n0.250000 0.353338 0.895866 Zr\n0.250000 0.457621 0.341365 Zr\n0.750000 0.542379 0.658635 Zr\n0.750000 0.957621 0.158635 Zr\n0.250000 0.042379 0.841365 Zr\n0.250000 0.752387 0.224314 Zr\n0.750000 0.247613 0.775686 Zr\n0.750000 0.252387 0.275686 Zr\n0.250000 0.747613 0.724314 Zr\n0.250000 0.461942 0.760215 Te\n0.750000 0.538058 0.239785 Te\n0.750000 0.961942 0.739785 Te\n0.250000 0.038058 0.260215 Te\n0.250000 0.780746 0.869164 Te\n0.750000 0.219254 0.130836 Te\n0.750000 0.280746 0.630836 Te\n0.250000 0.719254 0.369164 Te\n0.250000 0.661263 0.572776 Te\n0.750000 0.338737 0.427224 Te\n0.750000 0.161263 0.927224 Te\n0.250000 0.838737 0.072776 Te\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.395872889789176,
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"volume": 835.3526203491137,
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"formula_full": "Zr24 Te12",
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"energy": -271.14770382,
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"updated_at": "2021-11-28T01:35:05.444000Z",
"spacegroup": 62
},
{
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