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{
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{
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{
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"structure_string": "Ca2 Bi4 O8\n1.0\n6.112513 -3.523430 0.000000\n6.112513 3.523430 0.000000\n4.081505 0.000000 5.754883\nCa Bi O\n2 4 8\ndirect\n0.002145 0.002145 0.002145 Ca\n0.625270 0.625270 0.625270 Ca\n0.247699 0.247699 0.247699 Bi\n0.625842 0.118353 0.625842 Bi\n0.625842 0.625842 0.118353 Bi\n0.118353 0.625842 0.625842 Bi\n0.854111 0.383368 0.383368 O\n0.383368 0.383368 0.854111 O\n0.383368 0.854111 0.383368 O\n0.378915 0.378915 0.378915 O\n0.866297 0.866297 0.866297 O\n0.865827 0.407130 0.865827 O\n0.865827 0.865827 0.407130 O\n0.407130 0.865827 0.865827 O\n",
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{
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{
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"structure_string": "Mo8 C4\n1.0\n4.754105 0.000000 0.000000\n0.000000 5.241481 0.000000\n0.000000 0.000000 6.076485\nMo C\n8 4\ndirect\n0.246500 0.079457 0.877447 Mo\n0.746500 0.920543 0.622553 Mo\n0.253500 0.579457 0.622553 Mo\n0.753500 0.420543 0.877447 Mo\n0.246500 0.579457 0.122553 Mo\n0.746500 0.420543 0.377447 Mo\n0.253500 0.079457 0.377447 Mo\n0.753500 0.920543 0.122553 Mo\n0.500000 0.750000 0.877023 C\n0.000000 0.250000 0.622977 C\n0.500000 0.250000 0.122977 C\n0.000000 0.750000 0.377023 C\n",
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{
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"structure_string": "Ca2 Ti1 Sb1 O6\n1.0\n0.000000 -4.031850 -4.031850\n4.031850 0.000000 -4.031850\n4.031850 -4.031850 0.000000\nCa Ti Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Sb\n0.743413 0.256587 0.256587 O\n0.256587 0.743413 0.743413 O\n0.743413 0.256587 0.743413 O\n0.256587 0.743413 0.256587 O\n0.743413 0.743413 0.256587 O\n0.256587 0.256587 0.743413 O\n",
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{
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{
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"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 5.234271 0.000000\n-5.576819 2.617136 -0.569975\n-1.047650 0.000000 5.515530\nLi Fe F\n2 2 8\ndirect\n0.783415 0.000000 0.750000 Li\n0.216585 0.000000 0.250000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.302827 0.843220 0.976051 F\n0.853953 0.843220 0.476051 F\n0.330570 0.477771 0.690911 F\n0.808341 0.522229 0.809089 F\n0.191659 0.477771 0.190911 F\n0.669430 0.522229 0.309089 F\n0.146047 0.156780 0.523949 F\n0.697173 0.156780 0.023949 F\n",
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{
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"structure_string": "Mn24 Se16 N16\n1.0\n16.757784 0.000000 0.000000\n0.000000 16.121607 0.000000\n0.000000 0.000000 3.389373\nMn Se N\n24 16 16\ndirect\n0.066200 0.019683 0.030512 Mn\n0.933800 0.980317 0.530512 Mn\n0.433800 0.519683 0.530512 Mn\n0.566200 0.480317 0.030512 Mn\n0.013213 0.556670 0.530377 Mn\n0.986787 0.443330 0.030377 Mn\n0.486787 0.056670 0.030377 Mn\n0.513213 0.943330 0.530377 Mn\n0.143553 0.425441 0.030471 Mn\n0.856447 0.574559 0.530471 Mn\n0.356447 0.925441 0.530471 Mn\n0.643553 0.074559 0.030471 Mn\n0.101006 0.875494 0.530488 Mn\n0.898994 0.124506 0.030488 Mn\n0.398994 0.375494 0.030488 Mn\n0.601006 0.624506 0.530488 Mn\n0.737263 0.534231 0.030513 Mn\n0.262737 0.465769 0.530513 Mn\n0.762737 0.034231 0.530513 Mn\n0.237263 0.965769 0.030513 Mn\n0.378990 0.129518 0.530449 Mn\n0.621010 0.870482 0.030449 Mn\n0.121010 0.629518 0.030449 Mn\n0.878990 0.370482 0.530449 Mn\n0.762662 0.930583 0.030493 Se\n0.237338 0.069417 0.530493 Se\n0.737338 0.430583 0.530493 Se\n0.262662 0.569417 0.030493 Se\n0.981548 0.663149 0.030310 Se\n0.018452 0.336851 0.530310 Se\n0.518452 0.163149 0.530310 Se\n0.481548 0.836851 0.030310 Se\n0.042782 0.166081 0.030596 Se\n0.957218 0.833919 0.530596 Se\n0.457218 0.666081 0.530596 Se\n0.542782 0.333919 0.030596 Se\n0.840372 0.270154 0.030507 Se\n0.159628 0.729846 0.530507 Se\n0.659628 0.770154 0.530507 Se\n0.340372 0.229846 0.030507 Se\n0.144831 0.914708 0.030500 N\n0.855169 0.085292 0.530500 N\n0.355169 0.414708 0.530500 N\n0.644831 0.585292 0.030500 N\n0.181837 0.398077 0.530475 N\n0.818163 0.601923 0.030475 N\n0.318163 0.898077 0.030475 N\n0.681837 0.101923 0.530475 N\n0.449713 0.481219 0.030552 N\n0.550287 0.518781 0.530552 N\n0.050287 0.981219 0.530552 N\n0.949713 0.018781 0.030552 N\n0.427577 0.018951 0.530359 N\n0.572423 0.981049 0.030359 N\n0.072423 0.518951 0.030359 N\n0.927577 0.481049 0.530359 N\n",
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{
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"created_at": "2022-09-04T14:48:31.017140Z",
"structure_string": "Li2 P6 W4 O26\n1.0\n8.765218 0.000000 0.000000\n0.000000 6.887937 0.000000\n0.000000 0.686447 8.919427\nLi P W O\n2 6 4 26\ndirect\n0.142840 0.500000 0.750000 Li\n0.857160 0.500000 0.250000 Li\n0.041244 0.000000 0.750000 P\n0.958756 0.000000 0.250000 P\n0.568207 0.162450 0.838225 P\n0.431793 0.162450 0.338225 P\n0.568207 0.837550 0.661775 P\n0.431793 0.837550 0.161775 P\n0.761896 0.233581 0.518297 W\n0.238104 0.233581 0.018297 W\n0.761896 0.766419 0.981703 W\n0.238104 0.766419 0.481703 W\n0.478580 0.000000 0.750000 O\n0.671938 0.052440 0.953340 O\n0.142839 0.150459 0.822409 O\n0.521420 0.000000 0.250000 O\n0.328062 0.052440 0.453340 O\n0.944873 0.118653 0.631907 O\n0.446926 0.285115 0.907947 O\n0.857161 0.150459 0.322409 O\n0.661447 0.283591 0.719562 O\n0.055127 0.118653 0.131907 O\n0.553074 0.285115 0.407947 O\n0.338553 0.283591 0.219562 O\n0.819277 0.476741 0.467492 O\n0.819277 0.523259 0.032508 O\n0.180723 0.476741 0.967492 O\n0.180723 0.523259 0.532508 O\n0.661447 0.716409 0.780438 O\n0.446926 0.714885 0.592053 O\n0.944873 0.881347 0.868093 O\n0.338553 0.716409 0.280438 O\n0.142839 0.849541 0.677591 O\n0.553074 0.714885 0.092053 O\n0.055127 0.881347 0.368093 O\n0.671938 0.947560 0.546660 O\n0.857161 0.849541 0.177591 O\n0.328062 0.947560 0.046660 O\n",
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"nelements": 4,
"elements": [
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"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.166177548807899,
"density_atomic": 0.07056587857694092,
"volume": 538.5038883710207,
"volume_molar": 8.534068988362142,
"formula_full": "Li2 P6 W4 O26",
"formula_reduced": "LiP3W2O13",
"formula_anonymous": "AB2C3D13",
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"energy_per_atom": -8.166679678421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.71982778,
"band_gap": 2.8212,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.964000Z",
"spacegroup": 13
},
{
"id": "mp-1232196",
"created_at": "2022-09-04T14:48:29.718474Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n14.179357 0.000000 0.000000\n0.000000 8.266400 0.000000\n0.000000 0.000000 6.845207\nY Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.234881 0.750000 0.004306 Y\n0.765119 0.250000 0.995694 Y\n0.265119 0.250000 0.504306 Y\n0.734881 0.750000 0.495694 Y\n0.092451 0.250000 0.919519 Mg\n0.907549 0.750000 0.080481 Mg\n0.407549 0.750000 0.419519 Mg\n0.592451 0.250000 0.580481 Mg\n0.169119 0.005965 0.741172 Se\n0.830881 0.994035 0.258828 Se\n0.330881 0.994035 0.241172 Se\n0.669119 0.005965 0.758828 Se\n0.669119 0.494035 0.758828 Se\n0.330881 0.505965 0.241172 Se\n0.830881 0.505965 0.258828 Se\n0.169119 0.494035 0.741172 Se\n0.072666 0.750000 0.249699 Se\n0.927334 0.250000 0.750301 Se\n0.427334 0.250000 0.749699 Se\n0.572666 0.750000 0.250301 Se\n0.091864 0.250000 0.289084 Se\n0.908136 0.750000 0.710916 Se\n0.408136 0.750000 0.789084 Se\n0.591864 0.250000 0.210916 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Y",
"density": 4.287883771816837,
"density_atomic": 0.03489783557530394,
"volume": 802.342023177354,
"volume_molar": 17.256487861561457,
"formula_full": "Y8 Mg4 Se16",
"formula_reduced": "Y2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -168.75291274,
"energy_per_atom": -6.026889740714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -161.20091274,
"band_gap": 2.0424,
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"total_magnetization": 0.0068427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.926000Z",
"spacegroup": 62
}
]
}