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"results": [
{
"id": "mp-1318775",
"created_at": "2022-09-04T14:40:27.668756Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n1.651421 -5.647704 0.066685\n-0.013165 3.125015 -4.989427\n8.718681 5.669889 -0.028145\nLi Cr Co O\n6 2 6 16\ndirect\n0.253658 0.247775 0.251043 Li\n0.746369 0.752358 0.748945 Li\n0.752535 0.744702 0.250543 Li\n0.247442 0.255358 0.749453 Li\n0.250838 0.751981 0.253859 Li\n0.749170 0.248077 0.746121 Li\n0.499815 0.499905 0.500048 Cr\n0.000124 0.999892 0.000131 Cr\n0.500087 0.499949 0.000010 Co\n0.999929 0.999994 0.499980 Co\n0.500050 0.999958 0.999977 Co\n0.999919 0.500043 0.499964 Co\n0.000051 0.499967 0.999977 Co\n0.500015 0.000107 0.499951 Co\n0.379382 0.620614 0.111745 O\n0.872041 0.129879 0.620361 O\n0.127963 0.870227 0.379587 O\n0.620730 0.379313 0.888216 O\n0.372409 0.147752 0.106053 O\n0.872170 0.642125 0.608241 O\n0.852281 0.627669 0.106034 O\n0.354756 0.130819 0.609067 O\n0.867767 0.132118 0.104694 O\n0.371471 0.631973 0.606479 O\n0.628400 0.368194 0.393533 O\n0.132325 0.867846 0.895383 O\n0.645119 0.869206 0.390915 O\n0.147766 0.372059 0.894036 O\n0.127596 0.357945 0.391651 O\n0.627824 0.852196 0.894003 O\n",
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"elements": [
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"Co",
"O"
],
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"density": 4.317956868534177,
"density_atomic": 0.10329338419417958,
"volume": 290.43486409161966,
"volume_molar": 5.830132110570677,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -203.93636556,
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"updated_at": "2021-11-28T01:35:04.994000Z",
"spacegroup": 12
},
{
"id": "mp-558113",
"created_at": "2022-09-04T14:40:27.687484Z",
"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n3.022641 -5.235368 0.000000\n3.022641 5.235368 0.000000\n0.000000 0.000000 14.988796\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333333 0.666667 0.365760 Ba\n0.333333 0.666667 0.791958 Ba\n0.666667 0.333333 0.634240 Ba\n0.666667 0.333333 0.927100 Ba\n0.333333 0.666667 0.072900 Ba\n0.666667 0.333333 0.208042 Ba\n0.000000 0.000000 0.813172 Nb\n0.000000 0.000000 0.186828 Nb\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.420031 Cl\n0.333333 0.666667 0.579969 Cl\n0.153977 0.307955 0.917149 O\n0.324676 0.162338 0.756816 O\n0.162338 0.324676 0.243184 O\n0.837662 0.675324 0.756816 O\n0.837662 0.162338 0.756816 O\n0.846023 0.692045 0.082851 O\n0.162338 0.837662 0.243184 O\n0.307955 0.153977 0.082851 O\n0.846023 0.153977 0.082851 O\n0.692045 0.846023 0.917149 O\n0.675324 0.837662 0.243184 O\n0.153977 0.846023 0.917149 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Nb-O",
"density": 5.127713480105966,
"density_atomic": 0.048483873388523765,
"volume": 474.38454051907803,
"volume_molar": 12.420915119016572,
"formula_full": "Ba6 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6Nb2Ir(ClO6)2",
"formula_anonymous": "AB2C2D6E12",
"energy": -171.0189891,
"energy_per_atom": -7.43560822173913,
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"energy_uncorrected": -161.5469891,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.423000Z",
"spacegroup": 164
},
{
"id": "mp-1178903",
"created_at": "2022-09-04T14:40:27.698268Z",
"structure_string": "V2 F6\n1.0\n0.877903 4.585371 8.386916\n-3.498135 4.274533 5.070563\n-1.235481 -4.428821 -2.942194\nV F\n2 6\ndirect\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.501961 0.358581 0.601918 F\n0.123726 0.250000 0.247452 F\n0.099957 0.141419 0.601918 F\n0.498039 0.641419 0.398082 F\n0.876274 0.750000 0.752548 F\n0.900043 0.858581 0.398082 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 3.350707791134627,
"density_atomic": 0.07477876264930959,
"volume": 106.98224624974938,
"volume_molar": 8.053276821712162,
"formula_full": "V2 F6",
"formula_reduced": "VF3",
"formula_anonymous": "AB3",
"energy": -55.38922532,
"energy_per_atom": -6.923653165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -49.21722532,
"band_gap": 1.6883,
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"is_magnetic": true,
"total_magnetization": 4.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.322000Z",
"spacegroup": 15
},
{
"id": "mp-1174433",
"created_at": "2022-09-04T14:40:27.702573Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.896660 0.000000 0.000000\n1.582956 6.323311 0.000000\n2.852286 2.592791 6.643334\nLi Mn Co O\n8 2 4 14\ndirect\n0.641989 0.285710 0.073836 Li\n0.928363 0.860504 0.218345 Li\n0.206630 0.415580 0.368583 Li\n0.500000 0.000000 0.500000 Li\n0.793370 0.584420 0.631417 Li\n0.071637 0.139496 0.781655 Li\n0.358011 0.714290 0.926164 Li\n0.000000 0.000000 0.500000 Li\n0.859796 0.715125 0.924968 Mn\n0.140204 0.284875 0.075032 Mn\n0.415599 0.857264 0.226626 Co\n0.713893 0.430023 0.358660 Co\n0.286107 0.569977 0.641340 Co\n0.584401 0.142736 0.773374 Co\n0.961435 0.433964 0.872893 O\n0.251918 0.018524 0.003457 O\n0.570875 0.581935 0.139838 O\n0.840246 0.169086 0.277202 O\n0.140301 0.710073 0.424907 O\n0.386493 0.296709 0.577232 O\n0.678810 0.846820 0.734450 O\n0.321190 0.153180 0.265550 O\n0.613507 0.703291 0.422768 O\n0.859699 0.289927 0.575093 O\n0.159754 0.830914 0.722798 O\n0.429125 0.418065 0.860162 O\n0.748082 0.981476 0.996543 O\n0.038565 0.566036 0.127107 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.190652589006785,
"density_atomic": 0.11303717997796509,
"volume": 247.70610878171397,
"volume_molar": 5.327575193554835,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.48725687,
"energy_per_atom": -6.553116316785714,
"energy_above_hull": null,
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"energy_uncorrected": -163.98125687,
"band_gap": 0.8694999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.122000Z",
"spacegroup": 2
},
{
"id": "mp-756529",
"created_at": "2022-09-04T14:40:27.710241Z",
"structure_string": "Li2 Mn2 P2 C2 O14\n1.0\n5.185178 0.000000 0.000000\n-0.100726 6.228844 0.000000\n-0.558575 -0.140895 8.586495\nLi Mn P C O\n2 2 2 2 14\ndirect\n0.772612 0.958024 0.211331 Li\n0.227388 0.041976 0.788669 Li\n0.209032 0.744648 0.337752 Mn\n0.790968 0.255352 0.662248 Mn\n0.277193 0.244669 0.431218 P\n0.722807 0.755331 0.568782 P\n0.264161 0.771263 0.062274 C\n0.735839 0.228737 0.937726 C\n0.705964 0.196057 0.074602 O\n0.038861 0.747878 0.124651 O\n0.455465 0.756433 0.172265 O\n0.193316 0.054533 0.319261 O\n0.202743 0.441321 0.334293 O\n0.572786 0.235061 0.472259 O\n0.861347 0.765862 0.413518 O\n0.138653 0.234138 0.586482 O\n0.427214 0.764939 0.527741 O\n0.797257 0.558679 0.665707 O\n0.806684 0.945467 0.680739 O\n0.544535 0.243567 0.827735 O\n0.961139 0.252122 0.875349 O\n0.294036 0.803943 0.925398 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.596989020021681,
"density_atomic": 0.07932966778209175,
"volume": 277.32373795426867,
"volume_molar": 7.591284482045275,
"formula_full": "Li2 Mn2 P2 C2 O14",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -168.88683416,
"energy_per_atom": -7.67667428,
"energy_above_hull": null,
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"energy_uncorrected": -155.93283416,
"band_gap": 0.9189,
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"total_magnetization": 6.001148,
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"updated_at": "2021-11-28T01:34:58.139000Z",
"spacegroup": 2
},
{
"id": "mp-1046933",
"created_at": "2022-09-04T14:40:27.719965Z",
"structure_string": "Zn4 Ni4 O8\n1.0\n1.470720 7.986134 0.000000\n-1.470720 7.986134 0.000000\n0.000000 7.968346 8.127135\nZn Ni O\n4 4 8\ndirect\n0.673589 0.673589 0.246965 Zn\n0.326411 0.326411 0.753035 Zn\n0.923648 0.923648 0.394536 Zn\n0.076352 0.076352 0.605464 Zn\n0.409181 0.409181 0.920125 Ni\n0.823162 0.823162 0.273153 Ni\n0.176838 0.176838 0.726847 Ni\n0.590819 0.590819 0.079875 Ni\n0.155835 0.155835 0.925481 O\n0.590317 0.590317 0.727686 O\n0.409683 0.409683 0.272314 O\n0.844165 0.844165 0.074519 O\n0.909320 0.909320 0.775685 O\n0.191794 0.191794 0.372661 O\n0.090680 0.090680 0.224315 O\n0.808206 0.808206 0.627339 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 5.431018342449965,
"density_atomic": 0.08380808588192325,
"volume": 190.91236640987498,
"volume_molar": 7.185632145906019,
"formula_full": "Zn4 Ni4 O8",
"formula_reduced": "ZnNiO2",
"formula_anonymous": "ABC2",
"energy": -88.44206803,
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"updated_at": "2021-11-28T01:34:47.359000Z",
"spacegroup": 12
},
{
"id": "mp-557258",
"created_at": "2022-09-04T14:40:27.860201Z",
"structure_string": "Tl16 Cu16 P24 O84\n1.0\n9.770192 0.000000 0.000000\n0.000000 10.783431 0.000000\n0.000000 0.000000 20.480499\nTl Cu P O\n16 16 24 84\ndirect\n0.335647 0.741727 0.604343 Tl\n0.835647 0.258273 0.604343 Tl\n0.250000 0.606749 0.000000 Tl\n0.335647 0.258273 0.895657 Tl\n0.664353 0.741727 0.104343 Tl\n0.664353 0.258273 0.395657 Tl\n0.164353 0.741727 0.395657 Tl\n0.164353 0.258273 0.104343 Tl\n0.329085 0.000000 0.250000 Tl\n0.670915 0.000000 0.750000 Tl\n0.750000 0.393251 0.000000 Tl\n0.750000 0.606749 0.500000 Tl\n0.829085 0.000000 0.250000 Tl\n0.170915 0.000000 0.750000 Tl\n0.835647 0.741727 0.895657 Tl\n0.250000 0.393251 0.500000 Tl\n0.975717 0.157004 0.915105 Cu\n0.185802 0.347523 0.672742 Cu\n0.524283 0.157004 0.084895 Cu\n0.475717 0.842996 0.915105 Cu\n0.024283 0.157004 0.415105 Cu\n0.314198 0.347523 0.327258 Cu\n0.975717 0.842996 0.584895 Cu\n0.814198 0.652477 0.327258 Cu\n0.685802 0.652477 0.672742 Cu\n0.524283 0.842996 0.415105 Cu\n0.024283 0.842996 0.084895 Cu\n0.314198 0.652477 0.172742 Cu\n0.475717 0.157004 0.584895 Cu\n0.685802 0.347523 0.827258 Cu\n0.814198 0.347523 0.172742 Cu\n0.185802 0.652477 0.827258 Cu\n0.478232 0.558777 0.871298 P\n0.848938 0.911579 0.448787 P\n0.021768 0.441223 0.371298 P\n0.151062 0.088421 0.551213 P\n0.959972 0.263132 0.770129 P\n0.459972 0.736868 0.770129 P\n0.521768 0.441223 0.128702 P\n0.021768 0.558777 0.128702 P\n0.540028 0.736868 0.270129 P\n0.478232 0.441223 0.628702 P\n0.348938 0.911579 0.051213 P\n0.040028 0.736868 0.229871 P\n0.978232 0.441223 0.871298 P\n0.848938 0.088421 0.051213 P\n0.459972 0.263132 0.729871 P\n0.151062 0.911579 0.948787 P\n0.540028 0.263132 0.229871 P\n0.651062 0.088421 0.948787 P\n0.959972 0.736868 0.729871 P\n0.651062 0.911579 0.551213 P\n0.521768 0.558777 0.371298 P\n0.978232 0.558777 0.628702 P\n0.348938 0.088421 0.448787 P\n0.040028 0.263132 0.270129 P\n0.952765 0.432536 0.118348 O\n0.463599 0.848954 0.010813 O\n0.596345 0.989192 0.902313 O\n0.528133 0.388931 0.699746 O\n0.979391 0.654162 0.077272 O\n0.471867 0.388931 0.199745 O\n0.035140 0.239461 0.705370 O\n0.964860 0.239461 0.205370 O\n0.250000 0.986485 0.000000 O\n0.479391 0.654162 0.422728 O\n0.463599 0.151046 0.489187 O\n0.979391 0.345838 0.422728 O\n0.971867 0.388931 0.300254 O\n0.013698 0.842980 0.181637 O\n0.257507 0.816758 0.086290 O\n0.403655 0.989192 0.402313 O\n0.963599 0.848954 0.489187 O\n0.036401 0.848954 0.989187 O\n0.192847 0.712497 0.242256 O\n0.986302 0.157020 0.818363 O\n0.536401 0.848954 0.510813 O\n0.013698 0.157020 0.318363 O\n0.250000 0.013515 0.500000 O\n0.513698 0.842980 0.318363 O\n0.807153 0.712497 0.742256 O\n0.178074 0.539380 0.133899 O\n0.971867 0.611069 0.199745 O\n0.513698 0.157020 0.181637 O\n0.035140 0.760539 0.794630 O\n0.321926 0.460620 0.633899 O\n0.520609 0.654162 0.922728 O\n0.192847 0.287503 0.257744 O\n0.807153 0.287503 0.757744 O\n0.963599 0.151046 0.010813 O\n0.547235 0.567464 0.618348 O\n0.757507 0.816758 0.413710 O\n0.964860 0.760539 0.294630 O\n0.028133 0.388931 0.800254 O\n0.692847 0.287503 0.242256 O\n0.520609 0.345838 0.577272 O\n0.047235 0.567464 0.881652 O\n0.535140 0.239461 0.794630 O\n0.535140 0.760539 0.705370 O\n0.242493 0.816758 0.913710 O\n0.321926 0.539380 0.866101 O\n0.536401 0.151046 0.989187 O\n0.486302 0.842980 0.818363 O\n0.307153 0.712497 0.757744 O\n0.096345 0.989192 0.597687 O\n0.903655 0.989192 0.097687 O\n0.903655 0.010808 0.402313 O\n0.178074 0.460620 0.366101 O\n0.047235 0.432536 0.618348 O\n0.464860 0.239461 0.294630 O\n0.486302 0.157020 0.681637 O\n0.742493 0.183242 0.913710 O\n0.678074 0.539380 0.366101 O\n0.403655 0.010808 0.097687 O\n0.678074 0.460620 0.133899 O\n0.692847 0.712497 0.257744 O\n0.596345 0.010808 0.597687 O\n0.096345 0.010808 0.902313 O\n0.020609 0.654162 0.577272 O\n0.452765 0.432536 0.381652 O\n0.952765 0.567464 0.381652 O\n0.986302 0.842980 0.681637 O\n0.528133 0.611069 0.800254 O\n0.750000 0.986485 0.500000 O\n0.757507 0.183242 0.086290 O\n0.471867 0.611069 0.300254 O\n0.547235 0.432536 0.881652 O\n0.464860 0.760539 0.205370 O\n0.750000 0.013515 0.000000 O\n0.036401 0.151046 0.510813 O\n0.742493 0.816758 0.586290 O\n0.028133 0.611069 0.699746 O\n0.821926 0.539380 0.633899 O\n0.452765 0.567464 0.118348 O\n0.821926 0.460620 0.866101 O\n0.020609 0.345838 0.922728 O\n0.257507 0.183242 0.413710 O\n0.479391 0.345838 0.077272 O\n0.307153 0.287503 0.742256 O\n0.242493 0.183242 0.586290 O\n",
"nsites": 140,
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"elements": [
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"Cu",
"P",
"O"
],
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"density": 4.905388591746884,
"density_atomic": 0.06488247972161265,
"volume": 2157.747370333094,
"volume_molar": 9.281613134761242,
"formula_full": "Tl16 Cu16 P24 O84",
"formula_reduced": "Tl4Cu4(P2O7)3",
"formula_anonymous": "A4B4C6D21",
"energy": -936.26639931,
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"updated_at": "2021-11-28T01:34:57.969000Z",
"spacegroup": 54
},
{
"id": "mp-1335",
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"structure_string": "V1 Fe1\n1.0\n2.884683 0.000000 0.000000\n0.000000 2.884683 0.000000\n0.000000 0.000000 2.884683\nV Fe\n1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n",
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