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{
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{
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"structure_string": "Tm10 Si6\n1.0\n4.159773 -7.204939 0.000000\n4.159773 7.204939 0.000000\n0.000000 0.000000 6.233133\nTm Si\n10 6\ndirect\n0.666667 0.333333 0.500000 Tm\n0.333333 0.666667 0.500000 Tm\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.000000 Tm\n0.757115 0.757115 0.250000 Tm\n0.242885 0.000000 0.250000 Tm\n0.000000 0.242885 0.250000 Tm\n0.242885 0.242885 0.750000 Tm\n0.757115 0.000000 0.750000 Tm\n0.000000 0.757115 0.750000 Tm\n0.393616 0.393616 0.250000 Si\n0.606384 0.000000 0.250000 Si\n0.000000 0.606384 0.250000 Si\n0.606384 0.606384 0.750000 Si\n0.393616 0.000000 0.750000 Si\n0.000000 0.393616 0.750000 Si\n",
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"formula_full": "Tm10 Si6",
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{
"id": "mp-7760",
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"structure_string": "Al1 Sn1\n1.0\n2.099053 -3.635666 0.000000\n2.099053 3.635666 0.000000\n0.000000 0.000000 3.306847\nAl Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.500000 Sn\n",
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},
{
"id": "mp-1026580",
"created_at": "2022-09-04T14:48:11.921057Z",
"structure_string": "Sr1 Mg14 Bi1\n1.0\n6.627972 0.070796 0.000000\n-3.252675 5.633798 0.000000\n0.000000 0.000000 10.625606\nSr Mg Bi\n1 14 1\ndirect\n0.165763 0.332881 0.125000 Sr\n0.165046 0.332522 0.625000 Mg\n0.163468 0.831733 0.625000 Mg\n0.665259 0.328172 0.125000 Mg\n0.667453 0.335207 0.625000 Mg\n0.665259 0.837086 0.125000 Mg\n0.667453 0.832245 0.625000 Mg\n0.339969 0.167830 0.389196 Mg\n0.339969 0.167830 0.860804 Mg\n0.339969 0.672140 0.389196 Mg\n0.339969 0.672140 0.860804 Mg\n0.825343 0.162672 0.385590 Mg\n0.825343 0.162672 0.864410 Mg\n0.827774 0.663888 0.376472 Mg\n0.827774 0.663888 0.873528 Mg\n0.174189 0.837094 0.125000 Bi\n",
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{
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"structure_string": "Sn2 C2 N2 Cl6\n1.0\n8.617885 0.000000 0.000000\n0.000000 5.401086 0.000000\n0.000000 0.853195 8.420852\nSn C N Cl\n2 2 2 6\ndirect\n0.186599 0.484067 0.501411 Sn\n0.813401 0.484067 0.001411 Sn\n0.331967 0.221053 0.929274 C\n0.668033 0.221053 0.429274 C\n0.263498 0.055222 0.996365 N\n0.736502 0.055222 0.496365 N\n0.010519 0.484132 0.242246 Cl\n0.989481 0.484132 0.742246 Cl\n0.576451 0.455946 0.336994 Cl\n0.423549 0.455946 0.836994 Cl\n0.272454 0.027580 0.523711 Cl\n0.727546 0.027580 0.023711 Cl\n",
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{
"id": "mp-1028265",
"created_at": "2022-09-04T14:48:13.776299Z",
"structure_string": "Li1 Mg14 Sn1\n1.0\n6.316982 0.000000 -0.000000\n-3.158491 5.470666 -0.000000\n0.000000 0.000000 10.498819\nLi Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.165860 0.832929 0.125000 Mg\n0.167546 0.833772 0.625000 Mg\n0.667071 0.334140 0.125000 Mg\n0.666228 0.332454 0.625000 Mg\n0.667071 0.832929 0.125000 Mg\n0.666228 0.833772 0.625000 Mg\n0.333217 0.166783 0.376561 Mg\n0.333217 0.166783 0.873439 Mg\n0.333217 0.666434 0.376561 Mg\n0.333217 0.666434 0.873439 Mg\n0.833566 0.166783 0.376561 Mg\n0.833566 0.166783 0.873439 Mg\n0.833333 0.666667 0.375869 Mg\n0.833333 0.666667 0.874131 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
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"structure_string": "Dy4 Mn4 O12\n1.0\n5.330322 0.000000 0.000000\n0.000000 5.867879 0.000000\n0.000000 0.000000 7.499174\nDy Mn O\n4 4 12\ndirect\n0.019164 0.917853 0.750000 Dy\n0.519164 0.582147 0.250000 Dy\n0.480836 0.417853 0.750000 Dy\n0.980836 0.082147 0.250000 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.701202 0.325213 0.443202 O\n0.201202 0.174787 0.556798 O\n0.798798 0.825213 0.056798 O\n0.298798 0.674787 0.943202 O\n0.298798 0.674787 0.556798 O\n0.798798 0.825213 0.443202 O\n0.201202 0.174787 0.943202 O\n0.701202 0.325213 0.056798 O\n0.119000 0.458114 0.250000 O\n0.619000 0.041886 0.750000 O\n0.381000 0.958114 0.250000 O\n0.881000 0.541886 0.750000 O\n",
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{
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{
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{
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"id": "mp-18097",
"created_at": "2022-09-04T14:48:07.569650Z",
"structure_string": "V4 Zn3 P6 O24\n1.0\n6.442933 0.000000 0.000000\n-1.538138 7.839890 0.000000\n-3.013211 -3.214018 8.425805\nV Zn P O\n4 3 6 24\ndirect\n0.388387 0.459583 0.114120 V\n0.955698 0.284983 0.477173 V\n0.611613 0.540417 0.885880 V\n0.044302 0.715017 0.522827 V\n0.716169 0.188571 0.706702 Zn\n0.283831 0.811429 0.293298 Zn\n0.000000 0.000000 0.000000 Zn\n0.773518 0.854526 0.232371 P\n0.226482 0.145474 0.767629 P\n0.603362 0.770663 0.632951 P\n0.396638 0.229337 0.367049 P\n0.912643 0.407018 0.166174 P\n0.087357 0.592982 0.833826 P\n0.721245 0.966253 0.761545 O\n0.278755 0.033747 0.238455 O\n0.105890 0.788723 0.911918 O\n0.894110 0.211277 0.088082 O\n0.211432 0.946048 0.705675 O\n0.788568 0.053952 0.294325 O\n0.367449 0.760489 0.507556 O\n0.632551 0.239511 0.492444 O\n0.062770 0.543129 0.655813 O\n0.937230 0.456871 0.344187 O\n0.751904 0.721638 0.540175 O\n0.248096 0.278362 0.459825 O\n0.983192 0.816507 0.341202 O\n0.694588 0.458185 0.080522 O\n0.305412 0.541815 0.919478 O\n0.545488 0.734558 0.229477 O\n0.454512 0.265442 0.770523 O\n0.124025 0.537723 0.162956 O\n0.016808 0.183493 0.658798 O\n0.447508 0.360056 0.281466 O\n0.552492 0.639944 0.718534 O\n0.227565 0.200384 0.939254 O\n0.772435 0.799616 0.060746 O\n0.875975 0.462277 0.837044 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.783866191080949,
"density_atomic": 0.08693541582324428,
"volume": 425.6033015960701,
"volume_molar": 6.927143216573693,
"formula_full": "V4 Zn3 P6 O24",
"formula_reduced": "V4Zn3(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -286.6194928,
"energy_per_atom": -7.746472778378378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.3314928,
"band_gap": 1.7203000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.613000Z",
"spacegroup": 2
},
{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
"Na",
"U",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-U",
"density": 3.2554575055352677,
"density_atomic": 0.08797015139237878,
"volume": 602.4770807043491,
"volume_molar": 6.8456637446706985,
"formula_full": "Na2 U2 Co1 H8 C12 O28",
"formula_reduced": "Na2U2CoH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -401.16709242,
"energy_per_atom": -7.569190423018869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.29309242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0003386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.615000Z",
"spacegroup": 2
}
]
}