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{
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{
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{
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"structure_string": "Yb2 Nd4 S8\n1.0\n2.123648 -7.546703 0.000000\n2.123648 7.546703 0.000000\n0.000000 0.000000 12.419453\nYb Nd S\n2 4 8\ndirect\n0.927329 0.072671 0.750000 Yb\n0.072671 0.927329 0.250000 Yb\n0.407834 0.074218 0.897453 Nd\n0.925782 0.592166 0.602547 Nd\n0.592166 0.925782 0.397453 Nd\n0.074218 0.407834 0.102547 Nd\n0.318985 0.206596 0.631485 S\n0.950512 0.550044 0.382499 S\n0.550044 0.950512 0.617501 S\n0.049488 0.449956 0.882499 S\n0.793404 0.681015 0.868515 S\n0.681015 0.793404 0.131485 S\n0.206596 0.318985 0.368515 S\n0.449956 0.049488 0.117501 S\n",
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{
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{
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"created_at": "2022-09-04T14:41:21.861942Z",
"structure_string": "Fe4 Te3 S1\n1.0\n3.681551 0.000000 0.000000\n0.000000 3.681551 0.000000\n0.000000 0.000000 12.828124\nFe Te S\n4 3 1\ndirect\n0.500000 0.000000 0.003004 Fe\n0.500000 0.000000 0.486373 Fe\n0.000000 0.500000 0.003004 Fe\n0.000000 0.500000 0.486373 Fe\n0.500000 0.500000 0.861614 Te\n0.000000 0.000000 0.144134 Te\n0.000000 0.000000 0.615392 Te\n0.500000 0.500000 0.400106 S\n",
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{
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"structure_string": "Na14 Al6 O16\n1.0\n5.918556 -0.006814 0.026667\n2.600089 7.058832 2.827501\n-0.006370 -0.009909 11.409398\nNa Al O\n14 6 16\ndirect\n0.151431 0.099652 0.667244 Na\n0.276617 0.483045 0.447617 Na\n0.553116 0.692738 0.237977 Na\n0.371559 0.912399 0.444116 Na\n0.628441 0.087601 0.555884 Na\n0.528666 0.707636 0.729470 Na\n0.723383 0.516955 0.552383 Na\n0.848569 0.900348 0.332756 Na\n0.744821 0.490628 0.056352 Na\n0.340715 0.902117 0.948483 Na\n0.255179 0.509372 0.943648 Na\n0.471334 0.292364 0.270530 Na\n0.446884 0.307262 0.762023 Na\n0.659285 0.097883 0.051517 Na\n0.165346 0.093942 0.159303 Al\n0.834654 0.906058 0.840697 Al\n0.041229 0.675772 0.645521 Al\n0.958771 0.324228 0.354479 Al\n0.930734 0.299939 0.864125 Al\n0.069266 0.700061 0.135875 Al\n0.846342 0.767431 0.004878 O\n0.360671 0.595086 0.104126 O\n0.978863 0.557217 0.271874 O\n0.049732 0.784300 0.760093 O\n0.319937 0.632802 0.582456 O\n0.931648 0.096750 0.834300 O\n0.778853 0.799907 0.535686 O\n0.950268 0.215700 0.239907 O\n0.639329 0.404914 0.895874 O\n0.021137 0.442783 0.728126 O\n0.068352 0.903250 0.165700 O\n0.221147 0.200093 0.464314 O\n0.535754 0.990191 0.769276 O\n0.153658 0.232569 0.995122 O\n0.464246 0.009809 0.230724 O\n0.680063 0.367198 0.417544 O\n",
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{
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"structure_string": "Li4 Tm24 B12 O56\n1.0\n6.075400 0.000000 -5.651613\n-6.164207 0.000000 -6.230082\n0.000000 15.389035 0.000000\nLi Tm B O\n4 24 12 56\ndirect\n0.681322 0.561470 0.395743 Li\n0.318678 0.438530 0.604257 Li\n0.818678 0.938530 0.895743 Li\n0.181322 0.061470 0.104257 Li\n0.143018 0.692565 0.178058 Tm\n0.856982 0.307435 0.821942 Tm\n0.356982 0.807435 0.678058 Tm\n0.643018 0.192565 0.321942 Tm\n0.960568 0.943309 0.673360 Tm\n0.039432 0.056691 0.326640 Tm\n0.539432 0.556691 0.173360 Tm\n0.460568 0.443309 0.826640 Tm\n0.725650 0.574903 0.644196 Tm\n0.274350 0.425097 0.355804 Tm\n0.774350 0.925097 0.144196 Tm\n0.225650 0.074903 0.855804 Tm\n0.051165 0.717566 0.486842 Tm\n0.948835 0.282434 0.513158 Tm\n0.448835 0.782434 0.986842 Tm\n0.551165 0.217566 0.013158 Tm\n0.699077 0.939332 0.496465 Tm\n0.300923 0.060668 0.503535 Tm\n0.800923 0.560668 0.996465 Tm\n0.199077 0.439332 0.003535 Tm\n0.421349 0.835872 0.333651 Tm\n0.578651 0.164128 0.666349 Tm\n0.078651 0.664128 0.833651 Tm\n0.921349 0.335872 0.166349 Tm\n0.429215 0.972366 0.172680 B\n0.570785 0.027634 0.827320 B\n0.070785 0.527634 0.672680 B\n0.929215 0.472366 0.327320 B\n0.064504 0.853843 0.000301 B\n0.935496 0.146157 0.999699 B\n0.435496 0.646157 0.500301 B\n0.564504 0.353843 0.499699 B\n0.820521 0.778174 0.307387 B\n0.179479 0.221826 0.692613 B\n0.679479 0.721826 0.807387 B\n0.320521 0.278174 0.192613 B\n0.941356 0.823189 0.248568 O\n0.058644 0.176811 0.751432 O\n0.558644 0.676811 0.748568 O\n0.441356 0.323189 0.251432 O\n0.711637 0.408221 0.533790 O\n0.288363 0.591779 0.466210 O\n0.788363 0.091779 0.033790 O\n0.211637 0.908221 0.966210 O\n0.842911 0.778283 0.579610 O\n0.157089 0.221717 0.420390 O\n0.657089 0.721717 0.079610 O\n0.342911 0.278283 0.920390 O\n0.027484 0.880802 0.086303 O\n0.972516 0.119198 0.913697 O\n0.472516 0.619198 0.586303 O\n0.527484 0.380802 0.413697 O\n0.466144 0.991459 0.086457 O\n0.533856 0.008541 0.913543 O\n0.033856 0.508541 0.586457 O\n0.966144 0.491459 0.413543 O\n0.281962 0.920808 0.205266 O\n0.718038 0.079192 0.794734 O\n0.218038 0.579192 0.705266 O\n0.781962 0.420808 0.294734 O\n0.457494 0.274732 0.552325 O\n0.542506 0.725268 0.447675 O\n0.042506 0.225268 0.052325 O\n0.957494 0.774732 0.947675 O\n0.192716 0.894910 0.401772 O\n0.807284 0.105090 0.598228 O\n0.307284 0.605090 0.901772 O\n0.692716 0.394910 0.098228 O\n0.009125 0.536946 0.089557 O\n0.990875 0.463054 0.910443 O\n0.490875 0.963054 0.589557 O\n0.509125 0.036946 0.410443 O\n0.162128 0.875434 0.585152 O\n0.837872 0.124566 0.414848 O\n0.337872 0.624566 0.085152 O\n0.662128 0.375434 0.914848 O\n0.153227 0.877283 0.768236 O\n0.846773 0.122717 0.231764 O\n0.346773 0.622717 0.268236 O\n0.653227 0.377283 0.731764 O\n0.826615 0.774012 0.774779 O\n0.173385 0.225988 0.225221 O\n0.673385 0.725988 0.274779 O\n0.326615 0.274012 0.725221 O\n0.851670 0.799797 0.394889 O\n0.148330 0.200203 0.605111 O\n0.648330 0.700203 0.894889 O\n0.351670 0.299797 0.105111 O\n0.551153 0.997464 0.233134 O\n0.448847 0.002536 0.766866 O\n0.948847 0.502536 0.733134 O\n0.051153 0.497464 0.266866 O\n",
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"energy_uncorrected": -143.87142783,
"band_gap": 1.0783000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.310000Z",
"spacegroup": 26
},
{
"id": "mp-1096404",
"created_at": "2022-09-04T14:41:26.544056Z",
"structure_string": "Zr1 Sc1 Ir2\n1.0\n-4.762986 5.567707 7.868310\n4.762986 -5.567707 7.868310\n4.762986 5.567707 -7.868310\nZr Sc Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.255542 0.255542 Ir\n0.000000 0.744458 0.744458 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"Ir"
],
"chemical_system": "Ir-Sc-Zr",
"density": 1.0357805124264248,
"density_atomic": 0.004792508152915011,
"volume": 834.6360344879176,
"volume_molar": 125.65739207636136,
"formula_full": "Zr1 Sc1 Ir2",
"formula_reduced": "ZrScIr2",
"formula_anonymous": "ABC2",
"energy": -23.0632369,
"energy_per_atom": -5.765809225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.0632369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.174000Z",
"spacegroup": 71
},
{
"id": "mp-1209976",
"created_at": "2022-09-04T14:41:21.820654Z",
"structure_string": "Nd16 Cd4 Pd4\n1.0\n0.000000 7.097203 7.097203\n7.097203 0.000000 7.097203\n7.097203 7.097203 0.000000\nNd Cd Pd\n16 4 4\ndirect\n0.350932 0.350932 0.350932 Nd\n0.350932 0.350932 0.947204 Nd\n0.350932 0.947204 0.350932 Nd\n0.947204 0.350932 0.350932 Nd\n0.807820 0.192180 0.192180 Nd\n0.192180 0.807820 0.807820 Nd\n0.192180 0.807820 0.192180 Nd\n0.807820 0.192180 0.807820 Nd\n0.192180 0.192180 0.807820 Nd\n0.807820 0.807820 0.192180 Nd\n0.934532 0.565468 0.565468 Nd\n0.565468 0.934532 0.934532 Nd\n0.565468 0.934532 0.565468 Nd\n0.934532 0.565468 0.934532 Nd\n0.565468 0.565468 0.934532 Nd\n0.934532 0.934532 0.565468 Nd\n0.580293 0.580293 0.580293 Cd\n0.580293 0.580293 0.259122 Cd\n0.580293 0.259122 0.580293 Cd\n0.259122 0.580293 0.580293 Cd\n0.143243 0.143243 0.143243 Pd\n0.143243 0.143243 0.570270 Pd\n0.143243 0.570270 0.143243 Pd\n0.570270 0.143243 0.143243 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Pd"
],
"chemical_system": "Cd-Nd-Pd",
"density": 7.393001594229688,
"density_atomic": 0.0335675437552005,
"volume": 714.9763526049405,
"volume_molar": 17.940367647743106,
"formula_full": "Nd16 Cd4 Pd4",
"formula_reduced": "Nd4CdPd",
"formula_anonymous": "ABC4",
"energy": -110.21905587999998,
"energy_per_atom": -4.592460661666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.21905587999998,
"band_gap": 0.0988999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0178005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.325000Z",
"spacegroup": 216
}
]
}