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{
"id": "mp-1235167",
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"structure_string": "Li1 Y4 Bi4 O12\n1.0\n5.587021 0.006126 0.000004\n0.005105 5.931359 -0.000006\n0.000003 -0.000008 10.148532\nLi Y Bi O\n1 4 4 12\ndirect\n0.047318 0.634914 0.250000 Li\n0.052281 0.972220 0.750001 Y\n0.550370 0.515299 0.250000 Y\n0.433945 0.457720 0.750000 Y\n0.955760 0.071610 0.249999 Y\n0.931132 0.484792 0.558083 Bi\n0.476710 0.973551 0.473006 Bi\n0.476710 0.973551 0.026994 Bi\n0.931132 0.484792 0.941917 Bi\n0.707066 0.254600 0.390399 O\n0.231084 0.222042 0.606418 O\n0.798366 0.748749 0.113831 O\n0.243146 0.706975 0.891187 O\n0.243147 0.706974 0.608813 O\n0.798365 0.748749 0.386169 O\n0.231083 0.222041 0.893582 O\n0.707066 0.254600 0.109601 O\n0.192749 0.360868 0.250001 O\n0.761068 0.233448 0.750000 O\n0.312638 0.855587 0.250000 O\n0.773028 0.689838 0.750000 O\n",
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{
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"structure_string": "Pu1 U3 W4 C6\n1.0\n0.000000 3.166420 0.000000\n0.230508 0.000000 5.568234\n11.218262 0.000000 2.156309\nPu U W C\n1 3 4 6\ndirect\n0.500000 0.734193 0.103458 Pu\n0.000000 0.230295 0.603890 U\n0.000000 0.770214 0.394255 U\n0.500000 0.268423 0.895059 U\n0.500000 0.286047 0.349763 W\n0.000000 0.781720 0.844868 W\n0.000000 0.223187 0.155676 W\n0.500000 0.714054 0.653161 W\n0.000000 0.492789 0.997149 C\n0.500000 0.997928 0.500736 C\n0.000000 0.503592 0.255492 C\n0.500000 0.005676 0.752680 C\n0.500000 0.000700 0.247126 C\n0.000000 0.491183 0.746687 C\n",
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"volume": 196.21944215958177,
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"formula_full": "Pu1 U3 W4 C6",
"formula_reduced": "PuU3(W2C3)2",
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"updated_at": "2021-11-28T01:37:47.350000Z",
"spacegroup": 6
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{
"id": "mp-849300",
"created_at": "2022-09-04T14:46:59.150239Z",
"structure_string": "Fe10 O9 F11\n1.0\n15.494853 0.000000 0.000000\n0.000000 4.763714 0.000000\n0.000000 0.121341 4.768703\nFe O F\n10 9 11\ndirect\n0.294020 0.024981 0.957029 Fe\n0.500000 0.987936 0.014609 Fe\n0.705980 0.024981 0.957029 Fe\n0.901250 0.949617 0.002838 Fe\n0.098750 0.949617 0.002838 Fe\n0.406611 0.483377 0.509659 Fe\n0.797964 0.527061 0.520439 Fe\n0.593389 0.483377 0.509659 Fe\n0.000000 0.536780 0.498725 Fe\n0.202036 0.527061 0.520439 Fe\n0.800896 0.811519 0.807355 O\n0.000000 0.795802 0.811779 O\n0.199104 0.811519 0.807355 O\n0.500000 0.683335 0.315667 O\n0.897922 0.684074 0.315728 O\n0.102078 0.684074 0.315728 O\n0.299275 0.319847 0.680082 O\n0.500000 0.289377 0.700983 O\n0.700725 0.319847 0.680082 O\n0.391221 0.802628 0.798091 F\n0.608779 0.802628 0.798091 F\n0.299663 0.712240 0.292618 F\n0.700337 0.712240 0.292618 F\n0.900872 0.298554 0.706186 F\n0.099128 0.298554 0.706186 F\n0.388545 0.197315 0.194287 F\n0.802284 0.199223 0.193840 F\n0.611455 0.197315 0.194287 F\n0.197716 0.199223 0.193840 F\n0.000000 0.185898 0.201931 F\n",
"nsites": 30,
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"elements": [
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"density": 4.299694397365151,
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"volume": 351.9925042190116,
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"formula_full": "Fe10 O9 F11",
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{
"id": "mp-1345521",
"created_at": "2022-09-04T14:46:59.144893Z",
"structure_string": "Ca3 Ta2 Mn2 O12\n1.0\n7.768135 0.000000 0.000000\n0.000000 5.321293 0.000000\n0.000000 0.022998 5.513236\nCa Ta Mn O\n3 2 2 12\ndirect\n0.500000 0.985007 0.963425 Ca\n0.000000 0.485982 0.558030 Ca\n0.000000 0.012671 0.036665 Ca\n0.257495 0.995298 0.497806 Ta\n0.742505 0.995298 0.497806 Ta\n0.255726 0.497712 0.005768 Mn\n0.744274 0.497712 0.005768 Mn\n0.789588 0.215072 0.790969 O\n0.718157 0.715865 0.724815 O\n0.718323 0.794910 0.201950 O\n0.200768 0.286789 0.281061 O\n0.000000 0.925684 0.486732 O\n0.799232 0.286789 0.281061 O\n0.281843 0.715865 0.724815 O\n0.210412 0.215072 0.790969 O\n0.500000 0.415851 0.020319 O\n0.281677 0.794910 0.201950 O\n0.000000 0.577928 0.978203 O\n0.500000 0.079610 0.518198 O\n",
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"density_atomic": 0.08337062947603659,
"volume": 227.89800340251975,
"volume_molar": 7.223336081120699,
"formula_full": "Ca3 Ta2 Mn2 O12",
"formula_reduced": "Ca3Ta2Mn2O12",
"formula_anonymous": "A2B2C3D12",
"energy": -162.75706718,
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"updated_at": "2021-11-28T01:37:46.803000Z",
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{
"id": "mp-1215190",
"created_at": "2022-09-04T14:46:59.765319Z",
"structure_string": "Zr1 Ti1 S6\n1.0\n0.000000 -3.545112 0.000000\n-5.126411 0.000000 0.060001\n-1.123659 0.000000 -9.100281\nZr Ti S\n1 1 6\ndirect\n0.250000 0.722776 0.647607 Zr\n0.750000 0.278933 0.347923 Ti\n0.750000 0.481208 0.822902 S\n0.250000 0.509842 0.187349 S\n0.750000 0.884067 0.827175 S\n0.250000 0.115112 0.184402 S\n0.750000 0.764844 0.440142 S\n0.250000 0.243218 0.542500 S\n",
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"density": 3.323398106193182,
"density_atomic": 0.04830194479666508,
"volume": 165.6248011064007,
"volume_molar": 12.467698320121858,
"formula_full": "Zr1 Ti1 S6",
"formula_reduced": "ZrTiS6",
"formula_anonymous": "ABC6",
"energy": -52.78114495,
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{
"id": "mp-1223364",
"created_at": "2022-09-04T14:46:59.872001Z",
"structure_string": "K1 Na1 Nb2 O6\n1.0\n4.002505 0.000000 0.000000\n0.000000 4.083762 0.000000\n0.000000 0.054849 8.162466\nK Na Nb O\n1 1 2 6\ndirect\n0.500000 0.486281 0.243701 K\n0.500000 0.505890 0.752047 Na\n0.000000 0.999338 0.996333 Nb\n0.000000 0.998321 0.502297 Nb\n0.500000 0.960426 0.484807 O\n0.500000 0.959517 0.975194 O\n0.000000 0.968448 0.229761 O\n0.000000 0.958429 0.733072 O\n0.000000 0.462542 0.487789 O\n0.000000 0.463207 0.976198 O\n",
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"elements": [
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],
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"volume": 133.41777449740312,
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"formula_full": "K1 Na1 Nb2 O6",
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{
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"structure_string": "Fe10 O9 F11\n1.0\n15.505047 0.000000 0.000000\n0.000000 4.754664 0.000000\n0.000000 0.181117 4.762898\nFe O F\n10 9 11\ndirect\n0.302866 0.994433 0.985741 Fe\n0.500000 0.976743 0.974222 Fe\n0.697134 0.994433 0.985741 Fe\n0.908983 0.971462 0.011856 Fe\n0.091017 0.971462 0.011856 Fe\n0.388040 0.523947 0.522569 Fe\n0.797660 0.502436 0.480522 Fe\n0.611960 0.523947 0.522569 Fe\n0.000000 0.543296 0.502328 Fe\n0.202340 0.502436 0.480522 Fe\n0.401715 0.811752 0.806035 O\n0.598285 0.811752 0.806035 O\n0.000000 0.798310 0.799510 O\n0.299092 0.702053 0.295349 O\n0.700908 0.702053 0.295349 O\n0.896893 0.685560 0.315025 O\n0.103107 0.685560 0.315025 O\n0.296873 0.302209 0.694814 O\n0.703127 0.302209 0.694814 O\n0.799365 0.800713 0.802574 F\n0.200635 0.800713 0.802574 F\n0.500000 0.695602 0.311686 F\n0.500000 0.315977 0.693116 F\n0.898957 0.295822 0.705304 F\n0.101043 0.295822 0.705304 F\n0.404898 0.198810 0.193678 F\n0.799350 0.189124 0.187727 F\n0.595102 0.198810 0.193678 F\n0.200650 0.189124 0.187727 F\n0.000000 0.213431 0.216754 F\n",
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{
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"structure_string": "Li4 Co1 Cu3 P4 O16\n1.0\n6.081719 0.000000 0.000000\n0.000000 4.740870 0.000000\n0.000000 0.133082 10.023975\nLi Co Cu P O\n4 1 3 4 16\ndirect\n0.250471 0.002388 0.003262 Li\n0.749529 0.002388 0.003262 Li\n0.750874 0.496875 0.498661 Li\n0.249126 0.496875 0.498661 Li\n0.000000 0.020218 0.721131 Co\n0.500000 0.960303 0.285477 Cu\n0.500000 0.552282 0.783576 Cu\n0.000000 0.458668 0.216558 Cu\n0.000000 0.916928 0.403474 P\n0.000000 0.582552 0.905527 P\n0.500000 0.423339 0.094953 P\n0.500000 0.079217 0.596794 P\n0.000000 0.796967 0.548759 O\n0.203995 0.780429 0.333523 O\n0.796005 0.780429 0.333523 O\n0.500000 0.751378 0.602366 O\n0.500000 0.748730 0.100834 O\n0.201616 0.727119 0.834644 O\n0.798384 0.727119 0.834644 O\n0.000000 0.697099 0.051161 O\n0.500000 0.314708 0.948121 O\n0.703297 0.281160 0.164201 O\n0.296703 0.281160 0.164201 O\n0.000000 0.259615 0.900974 O\n0.000000 0.243002 0.397419 O\n0.706058 0.213328 0.662762 O\n0.293942 0.213328 0.662762 O\n0.500000 0.192395 0.448773 O\n",
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"formula_full": "Li4 Co1 Cu3 P4 O16",
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"spacegroup": 6
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{
"id": "mp-675830",
"created_at": "2022-09-04T14:47:00.002234Z",
"structure_string": "Fe1 Cu5 S4\n1.0\n3.806274 0.000000 0.000000\n0.000000 6.629050 0.000000\n0.000000 2.238712 6.376798\nFe Cu S\n1 5 4\ndirect\n0.000000 0.868246 0.385222 Fe\n0.000000 0.613357 0.142135 Cu\n0.500000 0.366934 0.404565 Cu\n0.000000 0.388840 0.858836 Cu\n0.500000 0.126780 0.132346 Cu\n0.500000 0.871525 0.860540 Cu\n0.000000 0.993595 0.013241 S\n0.000000 0.503212 0.507966 S\n0.500000 0.498182 0.004003 S\n0.500000 0.997329 0.507146 S\n",
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{
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