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{
"id": "mp-779434",
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"structure_string": "Li20 La12 Nb8 O48\n1.0\n11.125378 0.000000 0.000000\n-3.642363 10.531706 0.000000\n-3.761545 -5.232619 9.114002\nLi La Nb O\n20 12 8 48\ndirect\n0.750632 0.932262 0.042245 Li\n0.432531 0.684074 0.887164 Li\n0.045497 0.108500 0.296559 Li\n0.536866 0.748422 0.427959 Li\n0.704167 0.819174 0.749863 Li\n0.387165 0.443776 0.192423 Li\n0.319495 0.608931 0.071057 Li\n0.069201 0.450725 0.751442 Li\n0.179394 0.754654 0.788419 Li\n0.889326 0.206421 0.455206 Li\n0.250803 0.697476 0.308559 Li\n0.797020 0.048016 0.616653 Li\n0.214878 0.970552 0.388552 Li\n0.743915 0.294661 0.685073 Li\n0.114123 0.806202 0.554827 Li\n0.913730 0.527444 0.241690 Li\n0.612972 0.561333 0.816131 Li\n0.293540 0.180314 0.250759 Li\n0.974054 0.890315 0.715849 Li\n0.581497 0.325867 0.113675 Li\n0.256582 0.371440 0.623158 La\n0.628295 0.880024 0.249072 La\n0.130141 0.245651 0.878788 La\n0.380475 0.753237 0.629534 La\n0.118263 0.373124 0.248719 La\n0.249233 0.867382 0.114825 La\n0.870071 0.619958 0.749238 La\n0.619737 0.248018 0.368095 La\n0.748585 0.138091 0.891602 La\n0.879853 0.746437 0.129487 La\n0.750245 0.635028 0.385207 La\n0.383989 0.133534 0.755552 La\n0.505702 0.502421 0.002761 Nb\n0.999719 0.001229 0.499924 Nb\n0.497884 0.494455 0.499355 Nb\n0.004956 0.000541 0.999666 Nb\n0.996766 0.497926 0.996044 Nb\n0.498757 0.003492 0.500701 Nb\n0.998430 0.495869 0.496583 Nb\n0.496857 0.002792 0.003019 Nb\n0.884727 0.972942 0.295938 O\n0.476238 0.588406 0.676982 O\n0.296170 0.325692 0.409534 O\n0.618863 0.699438 0.019723 O\n0.796906 0.889743 0.474217 O\n0.517652 0.620362 0.198978 O\n0.303682 0.482546 0.887045 O\n0.407720 0.820046 0.020695 O\n0.198163 0.583041 0.678081 O\n0.029255 0.325463 0.415680 O\n0.594916 0.915607 0.614636 O\n0.174500 0.202172 0.087946 O\n0.022841 0.199407 0.617428 O\n0.383167 0.585521 0.408493 O\n0.422495 0.820029 0.304232 O\n0.589605 0.913301 0.886939 O\n0.177940 0.474740 0.090626 O\n0.909968 0.019890 0.822331 O\n0.089760 0.609517 0.909849 O\n0.669424 0.080620 0.199870 O\n0.884547 0.399724 0.578758 O\n0.913422 0.298982 0.824156 O\n0.320723 0.906665 0.517528 O\n0.921088 0.110436 0.096159 O\n0.073429 0.872675 0.900165 O\n0.678343 0.100634 0.483409 O\n0.089897 0.700778 0.174163 O\n0.110472 0.592471 0.415244 O\n0.326278 0.907806 0.791755 O\n0.916346 0.389590 0.087553 O\n0.101800 0.981632 0.179299 O\n0.829475 0.531637 0.911590 O\n0.413130 0.085733 0.116124 O\n0.584872 0.169002 0.699704 O\n0.617201 0.415261 0.586107 O\n0.822570 0.805720 0.922065 O\n0.399657 0.070324 0.373240 O\n0.973167 0.799104 0.388312 O\n0.984435 0.680751 0.602344 O\n0.802298 0.429043 0.330302 O\n0.579302 0.171451 0.971658 O\n0.702126 0.530657 0.129841 O\n0.475310 0.389332 0.805255 O\n0.190869 0.113075 0.515605 O\n0.392595 0.312091 0.986917 O\n0.697748 0.676764 0.587581 O\n0.522122 0.411726 0.323188 O\n0.116043 0.020086 0.692922 O\n",
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"formula_full": "Li20 La12 Nb8 O48",
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{
"id": "mp-1093920",
"created_at": "2022-09-04T14:48:07.719075Z",
"structure_string": "Tc2 Ge1 Sb1\n1.0\n-4.918383 5.552828 7.861002\n4.918383 -5.552828 7.861002\n4.918383 5.552828 -7.861002\nTc Ge Sb\n2 1 1\ndirect\n0.000000 0.240458 0.240458 Tc\n0.000000 0.759542 0.759542 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Sb\n",
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{
"id": "mp-760805",
"created_at": "2022-09-04T14:48:10.337249Z",
"structure_string": "Li8 Ag4 F12\n1.0\n2.873804 0.000000 0.000000\n0.000000 7.196167 0.000000\n0.000000 0.000000 14.705733\nLi Ag F\n8 4 12\ndirect\n0.750000 0.057474 0.332555 Li\n0.250000 0.159500 0.506004 Li\n0.750000 0.340500 0.006004 Li\n0.250000 0.442526 0.832555 Li\n0.750000 0.557474 0.167445 Li\n0.250000 0.659500 0.993996 Li\n0.750000 0.840500 0.493996 Li\n0.250000 0.942526 0.667445 Li\n0.250000 0.026946 0.124393 Ag\n0.750000 0.473054 0.624393 Ag\n0.250000 0.526946 0.375607 Ag\n0.750000 0.973054 0.875607 Ag\n0.750000 0.039275 0.582820 F\n0.250000 0.147045 0.259589 F\n0.250000 0.177142 0.964698 F\n0.750000 0.322858 0.464698 F\n0.750000 0.352955 0.759589 F\n0.250000 0.460725 0.082820 F\n0.750000 0.539275 0.917180 F\n0.250000 0.647045 0.240411 F\n0.250000 0.677142 0.535302 F\n0.750000 0.822858 0.035302 F\n0.750000 0.852955 0.740411 F\n0.250000 0.960725 0.417180 F\n",
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{
"id": "mp-1227261",
"created_at": "2022-09-04T14:48:08.539610Z",
"structure_string": "Ca1 Eu1 S2\n1.0\n6.779088 -2.046203 0.000000\n6.779088 2.046203 0.000000\n6.161461 0.000000 3.489897\nCa Eu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Eu\n0.251793 0.251793 0.251793 S\n0.748207 0.748207 0.748207 S\n",
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{
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"created_at": "2022-09-04T14:48:05.778865Z",
"structure_string": "Zr2 N2 Cl2\n1.0\n1.725959 -2.989450 0.000000\n1.725959 2.989450 0.000000\n0.000000 0.000000 12.234110\nZr N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.816690 Zr\n0.000000 0.000000 0.183310 Zr\n0.666667 0.333333 0.868523 N\n0.333333 0.666667 0.131477 N\n0.333333 0.666667 0.663220 Cl\n0.666667 0.333333 0.336780 Cl\n",
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{
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"created_at": "2022-09-04T14:48:08.600238Z",
"structure_string": "Mg12 Si10\n1.0\n4.192658 0.000000 0.000000\n-0.059827 7.075245 0.000000\n-0.019690 -1.994570 14.198369\nMg Si\n12 10\ndirect\n0.407663 0.614483 0.050294 Mg\n0.425702 0.233009 0.455802 Mg\n0.907919 0.708883 0.711938 Mg\n0.414920 0.032494 0.219280 Mg\n0.419547 0.536495 0.290816 Mg\n0.395967 0.459215 0.802819 Mg\n0.937889 0.986122 0.550553 Mg\n0.916675 0.549754 0.480743 Mg\n0.912149 0.357071 0.154021 Mg\n0.415588 0.923974 0.877422 Mg\n0.905996 0.307909 0.940122 Mg\n0.910637 0.948802 0.046737 Mg\n0.418867 0.836151 0.425966 Si\n0.416372 0.720703 0.581444 Si\n0.907915 0.667169 0.901660 Si\n0.907154 0.740397 0.189355 Si\n0.919283 0.267698 0.329709 Si\n0.734224 0.321766 0.644414 Si\n0.951432 0.130833 0.765145 Si\n0.917930 0.925074 0.345804 Si\n0.412293 0.204031 0.045694 Si\n0.447410 0.024274 0.686738 Si\n",
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{
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"structure_string": "Y1 Mg14 W1\n1.0\n6.398756 0.000000 -0.000000\n-3.199378 5.541485 0.000000\n-0.000000 0.000000 10.173578\nY Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.177021 0.838510 0.125000 Mg\n0.162158 0.831079 0.625000 Mg\n0.661490 0.322979 0.125000 Mg\n0.668921 0.337842 0.625000 Mg\n0.661490 0.838510 0.125000 Mg\n0.668921 0.831079 0.625000 Mg\n0.328895 0.171105 0.392002 Mg\n0.328895 0.171105 0.857998 Mg\n0.328895 0.657792 0.392002 Mg\n0.328895 0.657792 0.857998 Mg\n0.842208 0.171105 0.392002 Mg\n0.842208 0.171105 0.857998 Mg\n0.833333 0.666667 0.367207 Mg\n0.833333 0.666667 0.882793 Mg\n0.166667 0.333333 0.625000 W\n",
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{
"id": "mp-655085",
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"structure_string": "Fe4 Sb8 O16\n1.0\n5.838872 0.000000 0.000000\n0.000000 8.125546 0.000001\n0.000000 -0.000001 8.125546\nFe Sb O\n4 8 16\ndirect\n0.730206 0.000000 0.500000 Fe\n0.769794 0.500000 0.000000 Fe\n0.269794 0.000000 0.500000 Fe\n0.230206 0.500000 0.000000 Fe\n0.000000 0.658242 0.349342 Sb\n0.000000 0.137752 0.164274 Sb\n0.500000 0.164274 0.862248 Sb\n0.000000 0.862248 0.835726 Sb\n0.500000 0.349342 0.341758 Sb\n0.500000 0.650658 0.658242 Sb\n0.000000 0.341758 0.650658 Sb\n0.500000 0.835726 0.137752 Sb\n0.500000 0.369622 0.091726 O\n0.000000 0.607428 0.859655 O\n0.000000 0.908274 0.369622 O\n0.740928 0.832871 0.668303 O\n0.259072 0.832871 0.668303 O\n0.000000 0.392572 0.140345 O\n0.500000 0.859655 0.392572 O\n0.259072 0.167129 0.331697 O\n0.740928 0.167129 0.331697 O\n0.240928 0.331697 0.832871 O\n0.500000 0.630378 0.908274 O\n0.240928 0.668303 0.167129 O\n0.759072 0.331697 0.832871 O\n0.500000 0.140345 0.607428 O\n0.000000 0.091726 0.630378 O\n0.759072 0.668303 0.167129 O\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.208202 0.464092 -0.113150\n0.994695 7.767396 -0.482887\n0.011239 -0.195697 8.371612\nLi Fe P O\n4 4 4 16\ndirect\n0.269872 0.184966 0.897422 Li\n0.316829 0.672831 0.570455 Li\n0.683168 0.327174 0.429558 Li\n0.730093 0.815023 0.102585 Li\n0.166811 0.948936 0.301242 Fe\n0.179232 0.445221 0.224261 Fe\n0.820875 0.554813 0.775698 Fe\n0.833194 0.051073 0.698754 Fe\n0.242422 0.281638 0.563241 P\n0.234619 0.791693 0.914150 P\n0.765380 0.208292 0.085857 P\n0.757580 0.718370 0.436752 P\n0.064627 0.168856 0.472709 O\n0.014961 0.285165 0.070110 O\n0.118349 0.343591 0.731313 O\n0.262880 0.439919 0.467363 O\n0.162597 0.963562 0.826639 O\n0.436700 0.657492 0.808374 O\n0.351859 0.829463 0.081590 O\n0.527477 0.179612 0.579632 O\n0.472516 0.820400 0.420376 O\n0.648122 0.170511 0.918425 O\n0.563291 0.342485 0.191633 O\n0.837401 0.036428 0.173363 O\n0.737124 0.560086 0.532636 O\n0.881632 0.656408 0.268682 O\n0.985010 0.714836 0.929896 O\n0.935377 0.831154 0.527286 O\n",
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{
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"created_at": "2022-09-04T14:48:10.118871Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.205039 3.904719 0.083342\n-7.434632 2.341846 0.377198\n-1.911929 0.315023 9.888606\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.614405 0.948422 0.825106 Sr\n0.464151 0.060774 0.173611 Sr\n0.324047 0.937960 0.513566 Ca\n0.179401 0.718538 0.066662 Ti\n0.145263 0.646455 0.406091 Ti\n0.200732 0.538917 0.746595 Ti\n0.794385 0.467338 0.237876 Ti\n0.864911 0.339235 0.571873 Ti\n0.855955 0.277040 0.934318 Ti\n0.248299 0.541717 0.248641 N\n0.834689 0.327407 0.104350 N\n0.007291 0.902229 0.335369 O\n0.965856 0.770089 0.626835 O\n0.195342 0.664656 0.897373 O\n0.653331 0.738772 0.097011 O\n0.664148 0.624141 0.434326 O\n0.745403 0.468957 0.749195 O\n0.310229 0.411331 0.572904 O\n0.364811 0.270596 0.891118 O\n0.967294 0.257641 0.406785 O\n0.044944 0.104347 0.680277 O\n0.012440 0.001784 0.999101 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Ca-N-O-Sr-Ti",
"density": 4.194461490227549,
"density_atomic": 0.07865406171940467,
"volume": 279.705834880901,
"volume_molar": 7.656490495664108,
"formula_full": "Sr2 Ca1 Ti6 N2 O11",
"formula_reduced": "Sr2CaTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -191.99620056,
"energy_per_atom": -8.727100025454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.71720056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.947000Z",
"spacegroup": 1
},
{
"id": "mp-759287",
"created_at": "2022-09-04T14:47:59.034849Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-2.254328 2.254328 4.283656\n2.254328 -2.254328 4.283656\n2.254328 2.254328 -4.283656\nLi Cu P O\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 P\n0.318902 0.290249 0.396283 O\n0.893965 0.922618 0.603717 O\n0.709751 0.106035 0.028653 O\n0.077382 0.681098 0.971347 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.367008758294886,
"density_atomic": 0.09187158260921825,
"volume": 87.07806889567277,
"volume_molar": 6.55495484998399,
"formula_full": "Li1 Cu2 P1 O4",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -50.05321422,
"energy_per_atom": -6.2566517775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.30521422,
"band_gap": 0.2168999999999998,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.955000Z",
"spacegroup": 82
},
{
"id": "mp-5326",
"created_at": "2022-09-04T14:48:10.185684Z",
"structure_string": "Yb1 Co2 Si2\n1.0\n-1.944644 1.944644 4.901727\n1.944644 -1.944644 4.901727\n1.944644 1.944644 -4.901727\nYb Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.630879 0.630879 0.000000 Si\n0.369121 0.369121 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Co",
"Si"
],
"chemical_system": "Co-Si-Yb",
"density": 7.772953925046881,
"density_atomic": 0.06743427261828158,
"volume": 74.14627319112638,
"volume_molar": 8.930385879727549,
"formula_full": "Yb1 Co2 Si2",
"formula_reduced": "Yb(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -29.87088927,
"energy_per_atom": -5.974177854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.01288927,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0032431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.956000Z",
"spacegroup": 139
}
]
}