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{
"id": "mp-1217288",
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"structure_string": "Ti10 Fe1 Sb5\n1.0\n0.000000 0.000000 5.221711\n-5.251108 5.251108 2.610855\n-5.251108 -5.251108 -2.610855\nTi Fe Sb\n10 1 5\ndirect\n0.436104 0.858263 0.708703 Ti\n0.585664 0.141737 0.291297 Ti\n0.914336 0.291297 0.141737 Ti\n0.063896 0.708703 0.858263 Ti\n0.727401 0.708703 0.141737 Ti\n0.294366 0.291297 0.858263 Ti\n0.772599 0.141737 0.708703 Ti\n0.205634 0.858263 0.291297 Ti\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.750000 0.000000 0.000000 Fe\n0.336130 0.500000 0.172259 Sb\n0.663870 0.500000 0.827741 Sb\n0.836130 0.827741 0.500000 Sb\n0.163870 0.172259 0.500000 Sb\n0.250000 0.000000 0.000000 Sb\n",
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{
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{
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"structure_string": "Tb2 Ir4\n1.0\n0.000000 3.798696 3.798696\n3.798696 0.000000 3.798696\n3.798696 3.798696 0.000000\nTb Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
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"formula_full": "Tb2 Ir4",
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{
"id": "mp-3213",
"created_at": "2022-09-04T14:39:41.705712Z",
"structure_string": "La2 Mn2 Si4\n1.0\n2.081669 -8.868134 0.000000\n2.081669 8.868134 0.000000\n0.000000 0.000000 4.026925\nLa Mn Si\n2 2 4\ndirect\n0.102528 0.897472 0.250000 La\n0.897472 0.102528 0.750000 La\n0.249180 0.750820 0.750000 Mn\n0.750820 0.249180 0.250000 Mn\n0.320136 0.679864 0.250000 Si\n0.679864 0.320136 0.750000 Si\n0.536245 0.463755 0.750000 Si\n0.463755 0.536245 0.250000 Si\n",
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"formula_full": "La2 Mn2 Si4",
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{
"id": "mp-801999",
"created_at": "2022-09-04T14:39:41.619492Z",
"structure_string": "Li4 Fe4 Si8 O22\n1.0\n9.621318 0.000000 0.000000\n-0.984897 7.592467 0.000000\n-1.451341 -2.738361 6.361842\nLi Fe Si O\n4 4 8 22\ndirect\n0.910891 0.436312 0.588220 Li\n0.374325 0.446327 0.617366 Li\n0.625675 0.553673 0.382634 Li\n0.089109 0.563688 0.411780 Li\n0.668868 0.244977 0.773897 Fe\n0.112088 0.210247 0.655839 Fe\n0.887912 0.789753 0.344161 Fe\n0.331132 0.755023 0.226103 Fe\n0.247231 0.051175 0.367981 Si\n0.952712 0.239736 0.223776 Si\n0.527533 0.233192 0.223753 Si\n0.779843 0.600273 0.974164 Si\n0.220157 0.399727 0.025836 Si\n0.472467 0.766808 0.776247 Si\n0.047288 0.760264 0.776224 Si\n0.752769 0.948825 0.632019 Si\n0.816127 0.124759 0.647598 O\n0.409530 0.079339 0.260596 O\n0.339270 0.149746 0.588755 O\n0.025500 0.088392 0.243534 O\n0.695062 0.193050 0.132807 O\n0.355688 0.276898 0.043346 O\n0.650036 0.448322 0.817819 O\n0.622922 0.359559 0.414341 O\n0.141618 0.409463 0.803292 O\n0.003981 0.313214 0.055777 O\n0.063784 0.349534 0.432739 O\n0.936216 0.650466 0.567261 O\n0.996019 0.686786 0.944223 O\n0.858382 0.590537 0.196708 O\n0.377078 0.640441 0.585659 O\n0.349964 0.551678 0.182181 O\n0.644312 0.723102 0.956654 O\n0.304938 0.806950 0.867193 O\n0.974500 0.911608 0.756466 O\n0.660730 0.850254 0.411245 O\n0.590470 0.920661 0.739404 O\n0.183873 0.875241 0.352402 O\n",
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"formula_full": "Li4 Fe4 Si8 O22",
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{
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"structure_string": "Y10 Fe4 Te4\n1.0\n1.981128 -7.572957 0.000000\n1.981128 7.572957 0.000000\n0.000000 0.000000 15.250443\nY Fe Te\n10 4 4\ndirect\n0.961893 0.038107 0.380683 Y\n0.038107 0.961893 0.619317 Y\n0.038107 0.961893 0.880683 Y\n0.961893 0.038107 0.119317 Y\n0.742797 0.257203 0.628690 Y\n0.257203 0.742797 0.371310 Y\n0.257203 0.742797 0.128690 Y\n0.742797 0.257203 0.871310 Y\n0.396712 0.603288 0.750000 Y\n0.603288 0.396712 0.250000 Y\n0.830156 0.169844 0.250000 Fe\n0.169844 0.830156 0.750000 Fe\n0.405829 0.594171 0.250000 Fe\n0.594171 0.405829 0.750000 Fe\n0.617702 0.382298 0.039505 Te\n0.382298 0.617702 0.960495 Te\n0.382298 0.617702 0.539505 Te\n0.617702 0.382298 0.460495 Te\n",
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{
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"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
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{
"id": "mp-1181535",
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"structure_string": "Fe4 C8 O24\n1.0\n3.234247 -5.883411 0.000000\n3.234247 5.883411 0.000000\n0.000000 0.000000 18.733296\nFe C O\n4 8 24\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.500000 0.000000 0.094036 C\n0.000000 0.500000 0.405964 C\n0.500000 0.000000 0.905964 C\n0.000000 0.500000 0.594036 C\n0.500000 0.500000 0.343628 C\n0.500000 0.500000 0.156372 C\n0.500000 0.500000 0.656372 C\n0.500000 0.500000 0.843628 C\n0.320484 0.815751 0.093431 O\n0.679516 0.184249 0.093431 O\n0.815751 0.320484 0.406569 O\n0.184249 0.679516 0.406569 O\n0.679516 0.184249 0.906569 O\n0.320484 0.815751 0.906569 O\n0.184249 0.679516 0.593431 O\n0.815751 0.320484 0.593431 O\n0.315159 0.321151 0.343018 O\n0.684841 0.678849 0.343018 O\n0.321151 0.315159 0.156982 O\n0.678849 0.684841 0.156982 O\n0.684841 0.678849 0.656982 O\n0.315159 0.321151 0.656982 O\n0.678849 0.684841 0.843018 O\n0.321151 0.315159 0.843018 O\n0.151712 0.360823 0.000000 O\n0.848288 0.639177 0.000000 O\n0.360823 0.151712 0.500000 O\n0.639177 0.848288 0.500000 O\n0.145526 0.854474 0.250000 O\n0.854474 0.145526 0.250000 O\n0.854474 0.145526 0.750000 O\n0.145526 0.854474 0.750000 O\n",
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{
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"structure_string": "Ba2 Mn2 Tl1 O7\n1.0\n3.777902 0.000000 0.000000\n0.000000 3.777902 0.000000\n0.000000 0.000000 14.137122\nBa Mn Tl O\n2 2 1 7\ndirect\n0.500000 0.500000 0.699680 Ba\n0.500000 0.500000 0.300320 Ba\n0.000000 0.000000 0.871334 Mn\n0.000000 0.000000 0.128666 Mn\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.851129 O\n0.500000 0.000000 0.851129 O\n0.000000 0.500000 0.148871 O\n0.500000 0.000000 0.148871 O\n0.000000 0.000000 0.647692 O\n0.000000 0.000000 0.352308 O\n",
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{
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"structure_string": "Na1 N2 O4\n1.0\n3.016566 3.295925 0.000000\n-3.016566 3.295925 0.000000\n0.000000 2.118672 5.897252\nNa N O\n1 2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.919190 0.919190 0.067073 N\n0.080810 0.080810 0.932927 N\n0.674252 0.888051 0.654856 O\n0.888051 0.674252 0.654856 O\n0.325748 0.111949 0.345144 O\n0.111949 0.325748 0.345144 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.6284709234769583,
"density_atomic": 0.059693659726570265,
"volume": 117.26538516927666,
"volume_molar": 10.088409368071435,
"formula_full": "Na1 N2 O4",
"formula_reduced": "Na(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -40.35052068,
"energy_per_atom": -5.764360097142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.70652068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.314000Z",
"spacegroup": 12
},
{
"id": "mp-1185070",
"created_at": "2022-09-04T14:39:41.460878Z",
"structure_string": "K1 Ca3\n1.0\n-2.851248 2.851248 5.829977\n2.851248 -2.851248 5.829977\n2.851248 2.851248 -5.829977\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ca"
],
"chemical_system": "Ca-K",
"density": 1.395584388880665,
"density_atomic": 0.021099063115770814,
"volume": 189.58187754839878,
"volume_molar": 28.54221880353853,
"formula_full": "K1 Ca3",
"formula_reduced": "KCa3",
"formula_anonymous": "AB3",
"energy": -6.45648184,
"energy_per_atom": -1.61412046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.45648184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0282759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.862000Z",
"spacegroup": 139
},
{
"id": "mp-1079540",
"created_at": "2022-09-04T14:39:41.715584Z",
"structure_string": "La2 Sb4 Pd4\n1.0\n4.701017 0.000000 0.000000\n0.000000 4.701017 0.000000\n0.000000 0.000000 10.560176\nLa Sb Pd\n2 4 4\ndirect\n0.000000 0.500000 0.241258 La\n0.500000 0.000000 0.758742 La\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.872149 Sb\n0.500000 0.000000 0.127851 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.624491 Pd\n0.500000 0.000000 0.375509 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pd"
],
"chemical_system": "La-Pd-Sb",
"density": 8.471005899268546,
"density_atomic": 0.04284944490549297,
"volume": 233.37525193279868,
"volume_molar": 14.054186170397756,
"formula_full": "La2 Sb4 Pd4",
"formula_reduced": "La(SbPd)2",
"formula_anonymous": "AB2C2",
"energy": -56.82790079,
"energy_per_atom": -5.682790079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.05990079,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0013992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.852000Z",
"spacegroup": 129
}
]
}