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{
"id": "mp-1225754",
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"structure_string": "Dy2 Ga2 Ni2\n1.0\n-4.190520 0.000000 0.000000\n-2.095260 -3.239957 3.629621\n2.095260 3.595359 3.964778\nDy Ga Ni\n2 2 2\ndirect\n0.745944 0.697437 0.189325 Dy\n0.254056 0.302563 0.810675 Dy\n0.576346 0.247292 0.399983 Ga\n0.423654 0.752708 0.600017 Ga\n0.045284 0.111191 0.201758 Ni\n0.954716 0.888809 0.798242 Ni\n",
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{
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"structure_string": "Ba4 Sr2 Y3 Sb3 O18\n1.0\n5.993008 0.000000 0.000000\n-0.006663 5.999715 0.000000\n-2.990861 -2.980408 12.724574\nBa Sr Y Sb O\n4 2 3 3 18\ndirect\n0.250788 0.249813 0.000410 Ba\n0.917152 0.917180 0.334368 Ba\n0.582608 0.582413 0.664879 Ba\n0.749360 0.751210 0.000838 Ba\n0.410888 0.420828 0.335737 Sr\n0.078117 0.088129 0.670560 Sr\n0.166594 0.666553 0.832342 Y\n0.833091 0.333896 0.167951 Y\n0.499692 0.000217 0.500141 Y\n0.000435 0.499992 0.500122 Sb\n0.666011 0.165767 0.831943 Sb\n0.333989 0.834109 0.167784 Sb\n0.894956 0.921032 0.831262 O\n0.559866 0.586501 0.169140 O\n0.226838 0.252933 0.500638 O\n0.089030 0.590638 0.657296 O\n0.754919 0.254565 0.990266 O\n0.422209 0.924229 0.325294 O\n0.775585 0.748051 0.500806 O\n0.437730 0.410660 0.831497 O\n0.109257 0.082662 0.168870 O\n0.576833 0.077880 0.674581 O\n0.245000 0.745716 0.009407 O\n0.910430 0.411666 0.342311 O\n0.577029 0.056994 0.160631 O\n0.247260 0.715813 0.489816 O\n0.912452 0.383797 0.822791 O\n0.421084 0.942915 0.837246 O\n0.093423 0.607884 0.174776 O\n0.757373 0.275955 0.506295 O\n",
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"density_atomic": 0.06556959854454235,
"volume": 457.52910900652506,
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"formula_full": "Ba4 Sr2 Y3 Sb3 O18",
"formula_reduced": "Ba4Sr2Y3(SbO6)3",
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"spacegroup": 1
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{
"id": "mp-1183236",
"created_at": "2022-09-04T14:46:53.853693Z",
"structure_string": "Ac1 Yb3\n1.0\n0.000000 4.338417 4.338417\n4.338417 0.000000 4.338417\n4.338417 4.338417 0.000000\nAc Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n",
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"formula_full": "Ac1 Yb3",
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"spacegroup": 225
},
{
"id": "mp-1065577",
"created_at": "2022-09-04T14:46:53.857008Z",
"structure_string": "Mg2 O2\n1.0\n1.762344 -3.052470 0.000000\n1.762344 3.052470 0.000000\n0.000000 0.000000 4.231065\nMg O\n2 2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
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"formula_full": "Mg2 O2",
"formula_reduced": "MgO",
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"total_magnetization": 9.47e-05,
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"updated_at": "2021-11-28T01:37:46.646000Z",
"spacegroup": 194
},
{
"id": "mp-550498",
"created_at": "2022-09-04T14:46:53.864268Z",
"structure_string": "Li4 C1 O4\n1.0\n2.190815 4.580212 0.000000\n-2.190815 4.580212 0.000000\n0.000000 4.332066 4.568938\nLi C O\n4 1 4\ndirect\n0.833693 0.477798 0.655909 Li\n0.522202 0.166307 0.344091 Li\n0.242132 0.405186 0.012379 Li\n0.594814 0.757868 0.987621 Li\n0.047518 0.952482 0.000000 C\n0.981178 0.267945 0.000457 O\n0.120215 0.642534 0.250335 O\n0.732055 0.018822 0.999543 O\n0.357466 0.879785 0.749665 O\n",
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"elements": [
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"O"
],
"chemical_system": "C-Li-O",
"density": 1.8792908251643201,
"density_atomic": 0.09815353898703613,
"volume": 91.69307691685673,
"volume_molar": 6.135429065675755,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -55.00905743,
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"total_magnetization": 6.3e-06,
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"updated_at": "2021-11-28T01:37:44.906000Z",
"spacegroup": 5
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{
"id": "mp-1213696",
"created_at": "2022-09-04T14:46:53.867799Z",
"structure_string": "Cs4 Co4 P4 O16\n1.0\n5.545706 0.000000 0.000000\n0.000000 9.436704 0.000000\n0.000000 0.029124 9.486366\nCs Co P O\n4 4 4 16\ndirect\n0.001517 0.000680 0.189445 Cs\n0.501517 0.999320 0.810555 Cs\n0.031378 0.506798 0.293973 Cs\n0.531378 0.493202 0.706027 Cs\n0.530616 0.324904 0.080945 Co\n0.030616 0.675096 0.919055 Co\n0.001131 0.165269 0.588654 Co\n0.501131 0.834731 0.411346 Co\n0.527597 0.692381 0.084794 P\n0.027597 0.307619 0.915206 P\n0.501839 0.189085 0.404002 P\n0.001839 0.810915 0.595998 P\n0.080162 0.275881 0.758429 O\n0.580162 0.724119 0.241571 O\n0.019514 0.468655 0.937807 O\n0.519514 0.531345 0.062193 O\n0.229016 0.239679 0.008577 O\n0.729016 0.760321 0.991423 O\n0.522550 0.033926 0.350759 O\n0.022550 0.966074 0.649241 O\n0.578233 0.290386 0.282717 O\n0.078233 0.709614 0.717283 O\n0.236893 0.224728 0.444557 O\n0.736893 0.775272 0.555443 O\n0.281239 0.759811 0.040291 O\n0.781239 0.240189 0.959709 O\n0.669316 0.216578 0.532676 O\n0.169316 0.783422 0.467324 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
"chemical_system": "Co-Cs-O-P",
"density": 3.8373051838347525,
"density_atomic": 0.05640024362093146,
"volume": 496.45175627589913,
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"formula_full": "Cs4 Co4 P4 O16",
"formula_reduced": "CsCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "mp-753008",
"created_at": "2022-09-04T14:46:53.872415Z",
"structure_string": "Li13 Fe2 O12\n1.0\n5.561197 0.000000 0.000000\n-0.028609 5.625734 0.000000\n-0.241991 -0.023619 7.944525\nLi Fe O\n13 2 12\ndirect\n0.700983 0.116201 0.635814 Li\n0.371697 0.187194 0.891898 Li\n0.042468 0.222761 0.288064 Li\n0.815478 0.391393 0.895973 Li\n0.482309 0.317117 0.198365 Li\n0.129668 0.309380 0.605660 Li\n0.925789 0.636638 0.409020 Li\n0.490581 0.712331 0.771483 Li\n0.164898 0.622615 0.108448 Li\n0.000283 0.786851 0.717425 Li\n0.582985 0.811102 0.081271 Li\n0.282230 0.880988 0.390128 Li\n0.698749 0.986636 0.353208 Li\n0.510894 0.496596 0.495046 Fe\n0.988685 0.003525 0.003617 Fe\n0.986175 0.129924 0.782436 O\n0.690402 0.145763 0.053589 O\n0.346126 0.216232 0.416826 O\n0.520487 0.374127 0.719288 O\n0.156354 0.286141 0.071180 O\n0.799453 0.321045 0.441271 O\n0.217803 0.644393 0.558040 O\n0.828051 0.727284 0.927275 O\n0.483367 0.644523 0.277852 O\n0.691292 0.778017 0.562144 O\n0.283737 0.852403 0.948107 O\n0.997177 0.881132 0.233168 O\n",
"nsites": 27,
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"formula_full": "Li13 Fe2 O12",
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"formula_anonymous": "A2B12C13",
"energy": -150.44835713,
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{
"id": "mp-1021897",
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"structure_string": "Mg12 Ni2 Mo2\n1.0\n4.752805 0.000000 0.000000\n0.000000 5.974600 0.000000\n0.000000 0.000000 10.540444\nMg Ni Mo\n12 2 2\ndirect\n0.500000 0.252283 0.419023 Mg\n0.500000 0.747717 0.419023 Mg\n0.000000 0.750228 0.089262 Mg\n0.000000 0.249772 0.089262 Mg\n0.000000 0.000000 0.321343 Mg\n0.000000 0.500000 0.324628 Mg\n0.500000 0.752283 0.919023 Mg\n0.500000 0.247717 0.919023 Mg\n0.000000 0.250228 0.589262 Mg\n0.000000 0.749772 0.589262 Mg\n0.000000 0.500000 0.821343 Mg\n0.000000 0.000000 0.824628 Mg\n0.500000 0.000000 0.167085 Ni\n0.500000 0.500000 0.667085 Ni\n0.500000 0.500000 0.170370 Mo\n0.500000 0.000000 0.670370 Mo\n",
"nsites": 16,
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"formula_full": "Mg12 Ni2 Mo2",
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{
"id": "mp-1222439",
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"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 5.776328 5.850374\n2.385223 0.000000 5.850374\n2.385223 5.776328 0.000000\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.003115 0.641638 0.358362 Fe\n0.996885 0.358362 0.641638 Fe\n0.641638 0.003115 0.996885 Fe\n0.358362 0.996885 0.003115 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.498944 0.719332 0.280668 Fe\n0.501056 0.280668 0.719332 Fe\n0.719332 0.498944 0.501056 Fe\n0.280668 0.501056 0.498944 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"formula_full": "Lu1 Fe10 Si2",
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{
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"structure_string": "Mn1 Cu2 Ge1 Te4\n1.0\n-3.056286 3.056286 6.010638\n3.056286 -3.056286 6.010638\n3.056286 3.056286 -6.010638\nMn Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.384600 0.881435 0.000000 Te\n0.881435 0.384600 0.000000 Te\n0.118565 0.118565 0.503165 Te\n0.615400 0.615400 0.496835 Te\n",
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"formula_full": "Mn1 Cu2 Ge1 Te4",
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{
"id": "mp-1180548",
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"structure_string": "Li2 I2 O6\n1.0\n6.721816 0.000000 0.000000\n-3.360908 5.686824 0.000000\n0.000000 0.000000 4.181631\nLi I O\n2 2 6\ndirect\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.780744 0.561487 0.500000 I\n0.219256 0.438513 0.000000 I\n0.811105 0.622210 0.000000 O\n0.305212 0.215588 0.000000 O\n0.910376 0.215588 0.000000 O\n0.188895 0.377790 0.500000 O\n0.694788 0.784412 0.500000 O\n0.089624 0.784412 0.500000 O\n",
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{
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"formula_full": "Ca1 Tl1 F3",
"formula_reduced": "CaTlF3",
"formula_anonymous": "ABC3",
"energy": -26.61862835,
"energy_per_atom": -5.32372567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.23262835,
"band_gap": 4.4565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.805000Z",
"spacegroup": 8
}
]
}