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{
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{
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"structure_string": "Li2 V2 Cu2 O8\n1.0\n-6.208808 0.000000 0.000000\n0.000000 -5.751567 0.000000\n3.104404 2.875783 4.359573\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.539557 0.789557 0.079115 V\n0.460443 0.210443 0.920885 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.653483 0.656159 0.306967 O\n0.346517 0.343841 0.693033 O\n0.346517 0.849192 0.693033 O\n0.653483 0.150808 0.306967 O\n0.226561 0.272112 0.044224 O\n0.182337 0.727888 0.955776 O\n0.773439 0.727888 0.955776 O\n0.817663 0.272112 0.044224 O\n",
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{
"id": "mp-1232388",
"created_at": "2022-09-04T14:41:20.788267Z",
"structure_string": "Gd8 Mg4 S16\n1.0\n3.884538 0.000000 0.000000\n0.000000 12.728385 0.000000\n0.000000 0.000000 13.619775\nGd Mg S\n8 4 16\ndirect\n0.250000 0.118951 0.074989 Gd\n0.750000 0.881049 0.925011 Gd\n0.750000 0.381049 0.574989 Gd\n0.250000 0.618951 0.425011 Gd\n0.250000 0.135376 0.706417 Gd\n0.750000 0.864624 0.293583 Gd\n0.750000 0.364624 0.206417 Gd\n0.250000 0.635376 0.793583 Gd\n0.750000 0.110148 0.455854 Mg\n0.250000 0.889852 0.544146 Mg\n0.250000 0.389852 0.955854 Mg\n0.750000 0.610148 0.044146 Mg\n0.750000 0.005890 0.615017 S\n0.250000 0.994110 0.384983 S\n0.250000 0.494110 0.115017 S\n0.750000 0.505890 0.884983 S\n0.250000 0.026664 0.884742 S\n0.750000 0.973336 0.115258 S\n0.750000 0.473336 0.384742 S\n0.250000 0.526664 0.615258 S\n0.250000 0.228005 0.246939 S\n0.750000 0.771995 0.753061 S\n0.750000 0.271995 0.746939 S\n0.250000 0.728005 0.253061 S\n0.750000 0.265074 0.016873 S\n0.250000 0.734926 0.983127 S\n0.250000 0.234926 0.516873 S\n0.750000 0.765074 0.483127 S\n",
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{
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{
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"structure_string": "Ba2 Tl2 Zn3 W4 O12\n1.0\n3.797603 0.000000 -0.349695\n-0.032201 3.797467 -0.349695\n0.267226 0.269501 23.697383\nBa Tl Zn W O\n2 2 3 4 12\ndirect\n0.165595 0.165595 0.331188 Ba\n0.834405 0.834405 0.668812 Ba\n0.725093 0.725093 0.450186 Tl\n0.274907 0.274907 0.549814 Tl\n0.072541 0.072541 0.145084 Zn\n0.927459 0.927459 0.854916 Zn\n0.000000 0.000000 0.000000 Zn\n0.547103 0.547103 0.094207 W\n0.393367 0.393367 0.786735 W\n0.606633 0.606633 0.213265 W\n0.452897 0.452897 0.905793 W\n0.381622 0.881622 0.763244 O\n0.528456 0.028456 0.056914 O\n0.227330 0.227330 0.454659 O\n0.971544 0.471544 0.943086 O\n0.772670 0.772670 0.545341 O\n0.118378 0.618378 0.236756 O\n0.618378 0.118378 0.236756 O\n0.321554 0.321554 0.643106 O\n0.881622 0.381622 0.763244 O\n0.028456 0.528456 0.056914 O\n0.471544 0.971544 0.943086 O\n0.678446 0.678446 0.356894 O\n",
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{
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"structure_string": "Li4 V4 Cu4 O16\n1.0\n6.095244 0.000000 0.000000\n0.000000 6.095244 0.000000\n0.000000 0.000000 7.796784\nLi V Cu O\n4 4 4 16\ndirect\n0.500000 0.736781 0.000000 Li\n0.500000 0.263219 0.500000 Li\n0.736781 0.500000 0.250000 Li\n0.263219 0.500000 0.750000 Li\n0.716509 0.000000 0.250000 V\n0.000000 0.716509 0.000000 V\n0.000000 0.283491 0.500000 V\n0.283491 0.000000 0.750000 V\n0.759439 0.759439 0.625000 Cu\n0.759439 0.240561 0.875000 Cu\n0.240561 0.759439 0.375000 Cu\n0.240561 0.240561 0.125000 Cu\n0.533603 0.774944 0.267714 O\n0.533603 0.225056 0.232286 O\n0.774944 0.533603 0.982286 O\n0.774944 0.466397 0.517714 O\n0.769864 0.972690 0.010671 O\n0.769864 0.027310 0.489329 O\n0.972690 0.769864 0.239329 O\n0.972690 0.230136 0.260671 O\n0.027310 0.769864 0.760671 O\n0.027310 0.230136 0.739329 O\n0.230136 0.027310 0.510671 O\n0.230136 0.972690 0.989329 O\n0.225056 0.533603 0.017714 O\n0.225056 0.466397 0.482286 O\n0.466397 0.774944 0.732286 O\n0.466397 0.225056 0.767714 O\n",
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{
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{
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"structure_string": "Co6 Te2 O16\n1.0\n1.727431 -2.644946 -4.984706\n1.735999 -5.816180 0.006995\n-10.668379 -0.026624 -0.028665\nCo Te O\n6 2 16\ndirect\n0.500001 0.999999 0.499999 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.999999 0.499999 Co\n0.500001 0.000000 0.000000 Co\n0.999998 0.500001 0.499999 Co\n0.000001 0.500002 0.000001 Co\n0.999997 0.999998 0.000001 Te\n0.500001 0.500000 0.499999 Te\n0.137601 0.138768 0.419880 O\n0.627212 0.648200 0.917358 O\n0.372789 0.351800 0.082642 O\n0.862398 0.861230 0.580118 O\n0.646842 0.611159 0.401858 O\n0.141588 0.119017 0.899191 O\n0.137427 0.657070 0.395828 O\n0.637857 0.103611 0.895440 O\n0.636385 0.136445 0.401138 O\n0.141926 0.642554 0.903254 O\n0.858075 0.357448 0.096747 O\n0.363615 0.863555 0.598862 O\n0.362143 0.896390 0.104560 O\n0.862576 0.342928 0.604173 O\n0.858412 0.880985 0.100812 O\n0.353157 0.388841 0.598140 O\n",
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{
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"created_at": "2022-09-04T14:41:19.804606Z",
"structure_string": "Li6 Eu4 B6 O18\n1.0\n10.409257 0.000000 0.000000\n0.000000 6.538755 0.000000\n0.000000 2.608159 7.112296\nLi Eu B O\n6 4 6 18\ndirect\n0.808213 0.676130 0.438697 Li\n0.308213 0.323870 0.561303 Li\n0.796882 0.851243 0.729046 Li\n0.296882 0.148757 0.270954 Li\n0.916754 0.325814 0.781313 Li\n0.416754 0.674186 0.218687 Li\n0.614446 0.108840 0.989292 Eu\n0.114446 0.891160 0.010708 Eu\n0.453865 0.724827 0.750209 Eu\n0.953865 0.275173 0.249791 Eu\n0.659859 0.957967 0.399490 B\n0.159859 0.042033 0.600510 B\n0.721841 0.273799 0.564637 B\n0.221841 0.726201 0.435363 B\n0.012652 0.744672 0.610517 B\n0.512652 0.255328 0.389483 B\n0.651829 0.808095 0.574962 O\n0.151829 0.191905 0.425038 O\n0.547497 0.087567 0.320336 O\n0.047497 0.912433 0.679664 O\n0.762998 0.989861 0.280814 O\n0.262998 0.010139 0.719186 O\n0.586209 0.276884 0.536380 O\n0.086209 0.723116 0.463620 O\n0.766687 0.155213 0.741876 O\n0.266687 0.844787 0.258124 O\n0.798368 0.391147 0.420596 O\n0.298368 0.608853 0.579404 O\n0.511014 0.822171 0.993965 O\n0.011014 0.177829 0.006035 O\n0.493059 0.389931 0.908899 O\n0.993059 0.610069 0.091101 O\n0.904327 0.635505 0.670731 O\n0.404327 0.364495 0.329269 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-Li-O",
"density": 3.4383255349924635,
"density_atomic": 0.07023511500269615,
"volume": 484.0883367058604,
"volume_molar": 8.574259129167547,
"formula_full": "Li6 Eu4 B6 O18",
"formula_reduced": "Li3Eu2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.45689976,
"energy_per_atom": -8.072261757647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.09089976,
"band_gap": 0.0327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.986000Z",
"spacegroup": 4
},
{
"id": "mp-1021695",
"created_at": "2022-09-04T14:41:21.124355Z",
"structure_string": "Mg12 V2 Cr2\n1.0\n4.952024 0.000000 0.000000\n0.000000 6.257971 0.000000\n0.000000 0.000000 10.679518\nMg V Cr\n12 2 2\ndirect\n0.500000 0.249030 0.581751 Mg\n0.500000 0.750970 0.581751 Mg\n0.000000 0.251450 0.412334 Mg\n0.000000 0.748550 0.412334 Mg\n0.000000 0.000000 0.672365 Mg\n0.000000 0.000000 0.171505 Mg\n0.500000 0.749030 0.081751 Mg\n0.500000 0.250970 0.081751 Mg\n0.000000 0.751450 0.912334 Mg\n0.000000 0.248550 0.912334 Mg\n0.000000 0.500000 0.172365 Mg\n0.000000 0.500000 0.671505 Mg\n0.500000 0.000000 0.833476 V\n0.500000 0.500000 0.333476 V\n0.500000 0.000000 0.334489 Cr\n0.500000 0.500000 0.834489 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Cr"
],
"chemical_system": "Cr-Mg-V",
"density": 2.4963470965083174,
"density_atomic": 0.04834505331461364,
"volume": 330.9542321916016,
"volume_molar": 12.456581071097174,
"formula_full": "Mg12 V2 Cr2",
"formula_reduced": "Mg6VCr",
"formula_anonymous": "ABC6",
"energy": -51.62132534,
"energy_per_atom": -3.22633283375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.62132534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.6723732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.715000Z",
"spacegroup": 38
}
]
}