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{
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"results": [
{
"id": "mp-761524",
"created_at": "2022-09-04T14:44:26.205996Z",
"structure_string": "Mg2 Co2 O6\n1.0\n4.756500 -2.462950 0.000000\n4.756500 2.462950 0.000000\n3.481167 0.000000 4.070860\nMg Co O\n2 2 6\ndirect\n0.639608 0.639608 0.639608 Mg\n0.360392 0.360392 0.360392 Mg\n0.839577 0.839577 0.839577 Co\n0.160423 0.160423 0.160423 Co\n0.560274 0.957490 0.212810 O\n0.212810 0.560274 0.957490 O\n0.957490 0.212810 0.560274 O\n0.042510 0.787190 0.439726 O\n0.787190 0.439726 0.042510 O\n0.439726 0.042510 0.787190 O\n",
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{
"id": "mp-1100495",
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"structure_string": "Li9 Mn7 O16\n1.0\n2.896849 9.839599 0.000000\n-2.896849 9.839599 0.000000\n0.000000 0.628222 5.217558\nLi Mn O\n9 7 16\ndirect\n0.259552 0.740448 0.500000 Li\n0.620355 0.620355 0.251848 Li\n0.000000 0.500000 0.000000 Li\n0.379645 0.379645 0.748152 Li\n0.740448 0.259552 0.500000 Li\n0.123721 0.123721 0.242014 Li\n0.500000 0.000000 0.000000 Li\n0.876279 0.876279 0.757986 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.624649 0.132261 0.233739 Mn\n0.375351 0.867739 0.766261 Mn\n0.749843 0.749843 0.499354 Mn\n0.132261 0.624649 0.233739 Mn\n0.867739 0.375351 0.766261 Mn\n0.250157 0.250157 0.500646 Mn\n0.176224 0.705241 0.883706 O\n0.569834 0.569834 0.630038 O\n0.944313 0.439960 0.388581 O\n0.318661 0.318661 0.126762 O\n0.705241 0.176224 0.883706 O\n0.059687 0.059687 0.667413 O\n0.439960 0.944313 0.388581 O\n0.819781 0.819781 0.134617 O\n0.294759 0.823776 0.116294 O\n0.681339 0.681339 0.873238 O\n0.055687 0.560040 0.611419 O\n0.430166 0.430166 0.369962 O\n0.823776 0.294759 0.116294 O\n0.180219 0.180219 0.865383 O\n0.560040 0.055687 0.611419 O\n0.940313 0.940313 0.332587 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9248202303869,
"density_atomic": 0.10758443403227641,
"volume": 297.44079882782745,
"volume_molar": 5.5975948697125615,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.40653548,
"energy_per_atom": -7.13770423375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -205.73853548,
"band_gap": 0.0010999999999996,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.099000Z",
"spacegroup": 12
},
{
"id": "mp-1097469",
"created_at": "2022-09-04T14:44:26.210099Z",
"structure_string": "Sr1 La1 Pt2\n1.0\n-5.583728 6.224308 8.806736\n5.583728 -6.224308 8.806736\n5.583728 6.224308 -8.806736\nSr La Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.281208 0.281208 Pt\n0.000000 0.718792 0.718792 Pt\n",
"nsites": 4,
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"elements": [
"Sr",
"La",
"Pt"
],
"chemical_system": "La-Pt-Sr",
"density": 0.8364272033458777,
"density_atomic": 0.0032671546567747682,
"volume": 1224.3069031659106,
"volume_molar": 184.32371260762005,
"formula_full": "Sr1 La1 Pt2",
"formula_reduced": "SrLaPt2",
"formula_anonymous": "ABC2",
"energy": -16.06350622,
"energy_per_atom": -4.015876555,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -16.06350622,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.524000Z",
"spacegroup": 71
},
{
"id": "mp-4897",
"created_at": "2022-09-04T14:44:26.212842Z",
"structure_string": "Sc1 Sn1 Pd2\n1.0\n0.000000 3.297842 3.297842\n3.297842 0.000000 3.297842\n3.297842 3.297842 0.000000\nSc Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Sn",
"Pd"
],
"chemical_system": "Pd-Sc-Sn",
"density": 8.715681828792489,
"density_atomic": 0.05576227213186601,
"volume": 71.73308846778775,
"volume_molar": 10.799668897563764,
"formula_full": "Sc1 Sn1 Pd2",
"formula_reduced": "ScSnPd2",
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"energy": -24.2133296,
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"energy_uncorrected": -24.2133296,
"band_gap": 0.0,
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"total_magnetization": 4.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.372000Z",
"spacegroup": 225
},
{
"id": "mp-1849",
"created_at": "2022-09-04T14:44:26.218288Z",
"structure_string": "Mn6 P3\n1.0\n3.042739 -5.270178 0.000000\n3.042739 5.270178 0.000000\n0.000000 0.000000 3.262024\nMn P\n6 3\ndirect\n0.256213 0.256213 0.000000 Mn\n0.743787 0.000000 0.000000 Mn\n0.599530 0.599530 0.500000 Mn\n0.000000 0.743787 0.000000 Mn\n0.400470 0.000000 0.500000 Mn\n0.000000 0.400470 0.500000 Mn\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n0.666667 0.333333 0.000000 P\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Mn",
"P"
],
"chemical_system": "Mn-P",
"density": 6.706865772855447,
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"volume": 104.61817323857859,
"volume_molar": 7.000281836630948,
"formula_full": "Mn6 P3",
"formula_reduced": "Mn2P",
"formula_anonymous": "AB2",
"energy": -75.83680583,
"energy_per_atom": -8.42631175888889,
"energy_above_hull": null,
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"energy_uncorrected": -75.83680583,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.206000Z",
"spacegroup": 189
},
{
"id": "mp-25289",
"created_at": "2022-09-04T14:44:26.222622Z",
"structure_string": "Li1 Co1 W2 O8\n1.0\n-4.982699 0.000000 0.000000\n2.309736 5.110893 0.000000\n-0.084840 -2.174723 -5.450479\nLi Co W O\n1 1 2 8\ndirect\n0.036583 0.061087 0.712566 Li\n0.505511 0.004270 0.016987 Co\n0.731672 0.476482 0.667345 W\n0.267624 0.520516 0.336575 W\n0.712126 0.778048 0.923861 O\n0.823708 0.285097 0.329585 O\n0.761748 0.252475 0.818513 O\n0.323832 0.283771 0.549024 O\n0.671057 0.715088 0.462837 O\n0.255614 0.746344 0.184759 O\n0.293200 0.227365 0.068394 O\n0.168526 0.723656 0.672355 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Co",
"W",
"O"
],
"chemical_system": "Co-Li-O-W",
"density": 6.718014687337546,
"density_atomic": 0.08645400838985878,
"volume": 138.802124082978,
"volume_molar": 6.965716075122328,
"formula_full": "Li1 Co1 W2 O8",
"formula_reduced": "LiCo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -97.90527777,
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"updated_at": "2021-11-28T01:36:34.162000Z",
"spacegroup": 1
},
{
"id": "mp-752503",
"created_at": "2022-09-04T14:44:26.223160Z",
"structure_string": "Ce1 Zr7 O16\n1.0\n6.941383 0.000000 0.000000\n-3.331226 6.700306 0.000000\n-3.335096 -1.680113 6.508425\nCe Zr O\n1 7 16\ndirect\n0.293909 0.548762 0.014714 Ce\n0.206811 0.981885 0.943428 Zr\n0.713705 0.950274 0.495084 Zr\n0.710093 0.439421 0.986001 Zr\n0.206245 0.489553 0.447025 Zr\n0.786023 0.510160 0.551402 Zr\n0.288913 0.053498 0.510150 Zr\n0.792724 0.012185 0.057615 Zr\n0.023434 0.866744 0.611024 O\n0.135239 0.512385 0.681837 O\n0.863124 0.996964 0.810290 O\n0.355355 0.807401 0.483676 O\n0.365897 0.298220 0.986683 O\n0.965683 0.634840 0.883441 O\n0.471358 0.385995 0.631900 O\n0.487288 0.903408 0.139336 O\n0.522583 0.103917 0.859241 O\n0.526986 0.614264 0.377791 O\n0.010259 0.359843 0.116297 O\n0.645752 0.194906 0.516373 O\n0.651332 0.694758 0.007041 O\n0.146705 0.016649 0.192750 O\n0.852306 0.492180 0.304558 O\n0.978281 0.131788 0.392342 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 5.6759198182035115,
"density_atomic": 0.07928566845649017,
"volume": 302.702877672912,
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"formula_full": "Ce1 Zr7 O16",
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"formula_anonymous": "AB7C16",
"energy": -236.23388258999995,
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"updated_at": "2021-11-28T01:36:35.346000Z",
"spacegroup": 1
},
{
"id": "mp-1104047",
"created_at": "2022-09-04T14:44:26.225894Z",
"structure_string": "Al12 Tc3\n1.0\n8.801280 2.600266 0.000000\n-8.801280 2.600266 0.000000\n0.000000 1.006754 5.071386\nAl Tc\n12 3\ndirect\n0.852176 0.852176 0.506248 Al\n0.506594 0.506594 0.145939 Al\n0.262717 0.415762 0.680768 Al\n0.415762 0.262717 0.680768 Al\n0.061830 0.301589 0.213361 Al\n0.301589 0.061830 0.213361 Al\n0.941916 0.692181 0.810356 Al\n0.692181 0.941916 0.810356 Al\n0.082291 0.548616 0.592430 Al\n0.548616 0.082291 0.592430 Al\n0.231455 0.728974 0.071699 Al\n0.728974 0.231455 0.071699 Al\n0.013027 0.013027 0.992680 Tc\n0.805395 0.532477 0.331953 Tc\n0.532477 0.805395 0.331953 Tc\n",
"nsites": 15,
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"elements": [
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"Tc"
],
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"density": 4.419382416037006,
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"volume": 232.12412415932465,
"volume_molar": 9.319227663194464,
"formula_full": "Al12 Tc3",
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"energy": -81.61319898,
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"updated_at": "2021-11-28T01:36:38.857000Z",
"spacegroup": 8
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{
"id": "mp-1199198",
"created_at": "2022-09-04T14:44:26.225972Z",
"structure_string": "Al8 B12 H4 O32\n1.0\n7.685405 0.000000 0.000000\n0.000000 8.913210 0.000000\n0.000000 0.000000 10.603548\nAl B H O\n8 12 4 32\ndirect\n0.562231 0.430053 0.886127 Al\n0.062231 0.069947 0.613873 Al\n0.437769 0.569947 0.386127 Al\n0.937769 0.930053 0.113873 Al\n0.437769 0.569947 0.113873 Al\n0.937769 0.930053 0.386127 Al\n0.562231 0.430053 0.613873 Al\n0.062231 0.069947 0.886127 Al\n0.770034 0.656761 0.750000 B\n0.270034 0.843239 0.750000 B\n0.229966 0.343239 0.250000 B\n0.729966 0.156761 0.250000 B\n0.745266 0.699073 0.981092 B\n0.245266 0.800927 0.518908 B\n0.254734 0.300927 0.481092 B\n0.754734 0.199073 0.018908 B\n0.254734 0.300927 0.018908 B\n0.754734 0.199073 0.481092 B\n0.745266 0.699073 0.518908 B\n0.245266 0.800927 0.981092 B\n0.324229 0.318805 0.750000 H\n0.824229 0.181195 0.750000 H\n0.675771 0.681195 0.250000 H\n0.175771 0.818805 0.250000 H\n0.428416 0.382045 0.750000 O\n0.928416 0.117955 0.750000 O\n0.571584 0.617955 0.250000 O\n0.071584 0.882045 0.250000 O\n0.681054 0.523310 0.750000 O\n0.181054 0.976690 0.750000 O\n0.318946 0.476690 0.250000 O\n0.818946 0.023310 0.250000 O\n0.816385 0.725694 0.861489 O\n0.316385 0.774306 0.638511 O\n0.183615 0.274306 0.361489 O\n0.683615 0.225694 0.138511 O\n0.183615 0.274306 0.138511 O\n0.683615 0.225694 0.361489 O\n0.816385 0.725694 0.638511 O\n0.316385 0.774306 0.861489 O\n0.617470 0.587779 0.993641 O\n0.117470 0.912221 0.506359 O\n0.382530 0.412221 0.493641 O\n0.882530 0.087779 0.006359 O\n0.382530 0.412221 0.006359 O\n0.882530 0.087779 0.493641 O\n0.617470 0.587779 0.506359 O\n0.117470 0.912221 0.993641 O\n0.704314 0.279469 0.918626 O\n0.204314 0.220531 0.581374 O\n0.295686 0.720531 0.418626 O\n0.795686 0.779469 0.081374 O\n0.295686 0.720531 0.081374 O\n0.795686 0.779469 0.418626 O\n0.704314 0.279469 0.581374 O\n0.204314 0.220531 0.918626 O\n",
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"updated_at": "2021-11-28T01:36:36.197000Z",
"spacegroup": 62
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{
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"elements": [
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],
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"formula_full": "Ni8 Xe16 F128",
"formula_reduced": "Ni(XeF8)2",
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"updated_at": "2021-11-28T01:36:36.796000Z",
"spacegroup": 61
},
{
"id": "mp-1080312",
"created_at": "2022-09-04T14:44:26.275662Z",
"structure_string": "Ce4 Se8\n1.0\n4.292536 0.000000 0.000000\n0.000000 7.539220 0.000000\n0.000000 0.000000 9.110495\nCe Se\n4 8\ndirect\n0.250000 0.752998 0.630605 Ce\n0.250000 0.252998 0.869395 Ce\n0.750000 0.247002 0.369395 Ce\n0.750000 0.747002 0.130605 Ce\n0.250000 0.862009 0.936621 Se\n0.250000 0.362009 0.563379 Se\n0.750000 0.137991 0.063379 Se\n0.750000 0.637991 0.436621 Se\n0.750000 0.536932 0.833243 Se\n0.750000 0.036932 0.666757 Se\n0.250000 0.463068 0.166757 Se\n0.250000 0.963068 0.333243 Se\n",
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 6.7142186191168705,
"density_atomic": 0.040700421725940225,
"volume": 294.8372397908559,
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"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "mp-1195060",
"created_at": "2022-09-04T14:44:26.315163Z",
"structure_string": "Mn6 P12 H24 O24\n1.0\n0.000000 0.000000 -8.266942\n0.000000 -12.196928 2.755648\n-10.562849 6.098464 2.755648\nMn P H O\n6 12 24 24\ndirect\n0.984552 0.561257 0.322350 Mn\n0.662203 0.677650 0.238907 Mn\n0.423296 0.761093 0.438743 Mn\n0.015448 0.438743 0.677650 Mn\n0.337797 0.322350 0.761093 Mn\n0.576704 0.238907 0.561257 Mn\n0.278111 0.453611 0.199518 P\n0.078593 0.800482 0.254093 P\n0.824500 0.745907 0.546389 P\n0.721889 0.546389 0.800482 P\n0.921407 0.199518 0.745907 P\n0.175501 0.254093 0.453611 P\n0.711074 0.374426 0.397095 P\n0.313979 0.602905 0.977331 P\n0.336648 0.022669 0.625574 P\n0.288926 0.625574 0.602905 P\n0.686021 0.397095 0.022669 P\n0.663352 0.977331 0.374426 P\n0.274552 0.386950 0.073980 H\n0.200571 0.926020 0.312970 H\n0.887601 0.687030 0.613050 H\n0.725448 0.613050 0.926020 H\n0.799429 0.073980 0.687030 H\n0.112399 0.312970 0.386950 H\n0.332825 0.382658 0.254399 H\n0.078426 0.745601 0.128259 H\n0.950167 0.871741 0.617342 H\n0.667175 0.617342 0.745601 H\n0.921574 0.254399 0.871741 H\n0.049833 0.128259 0.382658 H\n0.618036 0.459882 0.420119 H\n0.197917 0.579881 0.039763 H\n0.158154 0.960237 0.540118 H\n0.381964 0.540118 0.579881 H\n0.802083 0.420119 0.960237 H\n0.841846 0.039763 0.459882 H\n0.581492 0.256953 0.298169 H\n0.283324 0.701831 0.958784 H\n0.324540 0.041216 0.743047 H\n0.418508 0.743047 0.701831 H\n0.716676 0.298169 0.041216 H\n0.675460 0.958784 0.256953 H\n0.091215 0.446828 0.195468 O\n0.895747 0.804532 0.251360 O\n0.644388 0.748640 0.553172 O\n0.908785 0.553172 0.804532 O\n0.104253 0.195468 0.748640 O\n0.355612 0.251360 0.446828 O\n0.423963 0.585187 0.268520 O\n0.155442 0.731480 0.316667 O\n0.838776 0.683333 0.414813 O\n0.576037 0.414813 0.731480 O\n0.844558 0.268520 0.683333 O\n0.161224 0.316667 0.585187 O\n0.855617 0.414582 0.351178 O\n0.504439 0.648822 0.063403 O\n0.441036 0.936597 0.585418 O\n0.144383 0.585418 0.648822 O\n0.495561 0.351178 0.936597 O\n0.558964 0.063403 0.414582 O\n0.765855 0.360003 0.514604 O\n0.251251 0.485396 0.845398 O\n0.405852 0.154602 0.639997 O\n0.234145 0.639997 0.485396 O\n0.748749 0.514604 0.154602 O\n0.594148 0.845398 0.360003 O\n",
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"elements": [
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],
"chemical_system": "H-Mn-O-P",
"density": 1.7298000316039288,
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"formula_full": "Mn6 P12 H24 O24",
"formula_reduced": "MnP2(HO)4",
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"energy": -419.25938083,
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"updated_at": "2021-11-28T01:36:44.808000Z",
"spacegroup": 148
}
]
}