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{
"id": "mp-24196",
"created_at": "2022-09-04T14:39:05.844303Z",
"structure_string": "Tl4 Cu2 H24 S4 O28\n1.0\n12.508983 0.000000 0.000000\n0.000000 6.299402 0.000000\n0.000000 2.344853 8.991858\nTl Cu H S O\n4 2 24 4 28\ndirect\n0.354151 0.655933 0.125352 Tl\n0.854151 0.344067 0.374648 Tl\n0.645849 0.344067 0.874648 Tl\n0.145849 0.655933 0.625352 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.641487 0.696031 0.532482 H\n0.141487 0.303969 0.967518 H\n0.358513 0.303969 0.467518 H\n0.858513 0.696031 0.032482 H\n0.563492 0.678317 0.399401 H\n0.063492 0.321683 0.100599 H\n0.393521 0.078756 0.201039 H\n0.893521 0.921244 0.298961 H\n0.606479 0.921244 0.798961 H\n0.106479 0.078756 0.701039 H\n0.379140 0.916210 0.731966 H\n0.879140 0.083790 0.768034 H\n0.620860 0.083790 0.268034 H\n0.120860 0.916210 0.231966 H\n0.410835 0.684072 0.697259 H\n0.910835 0.315928 0.802741 H\n0.589165 0.315928 0.302741 H\n0.089165 0.684072 0.197259 H\n0.804177 0.997900 0.176685 H\n0.304177 0.002100 0.323315 H\n0.936508 0.678317 0.899401 H\n0.436508 0.321683 0.600599 H\n0.695823 0.997900 0.676685 H\n0.195823 0.002100 0.823315 H\n0.860450 0.729220 0.611868 S\n0.360450 0.270780 0.888132 S\n0.139550 0.270780 0.388132 S\n0.639550 0.729220 0.111868 S\n0.607956 0.159232 0.348760 O\n0.892044 0.159232 0.848760 O\n0.122132 0.969163 0.796175 O\n0.622132 0.030837 0.703825 O\n0.877868 0.030837 0.203825 O\n0.377868 0.969163 0.296175 O\n0.934501 0.716802 0.997683 O\n0.107956 0.840768 0.151240 O\n0.065499 0.283198 0.002317 O\n0.565499 0.716802 0.497683 O\n0.332448 0.052104 0.861500 O\n0.832448 0.947896 0.638500 O\n0.667552 0.947896 0.138500 O\n0.167552 0.052104 0.361500 O\n0.425918 0.400247 0.759224 O\n0.925918 0.599753 0.740776 O\n0.574082 0.599753 0.240776 O\n0.074082 0.400247 0.259224 O\n0.425314 0.241681 0.025647 O\n0.925314 0.758319 0.474353 O\n0.574686 0.758319 0.974353 O\n0.074686 0.241681 0.525647 O\n0.434501 0.283198 0.502317 O\n0.760680 0.604284 0.601114 O\n0.739320 0.604284 0.101114 O\n0.239320 0.395716 0.398886 O\n0.392044 0.840768 0.651240 O\n0.260680 0.395716 0.898886 O\n",
"nsites": 62,
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"elements": [
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"Cu",
"H",
"S",
"O"
],
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"density_atomic": 0.08750259309956408,
"volume": 708.5504303792898,
"volume_molar": 6.882242624681715,
"formula_full": "Tl4 Cu2 H24 S4 O28",
"formula_reduced": "Tl2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -342.55571167,
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"energy_uncorrected": -323.31971167,
"band_gap": 0.7928999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0007723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.285000Z",
"spacegroup": 14
},
{
"id": "mp-1076597",
"created_at": "2022-09-04T14:39:05.851911Z",
"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.169448461150942,
"density_atomic": 0.08400486472358525,
"volume": 476.1628999894048,
"volume_molar": 7.168800021064995,
"formula_full": "Sr7 Ca1 Mn2 Fe6 O24",
"formula_reduced": "Sr7CaMn2(FeO4)6",
"formula_anonymous": "AB2C6D7E24",
"energy": -292.82354661,
"energy_per_atom": -7.32058866525,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -259.46354661,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 33.0416913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.155000Z",
"spacegroup": 38
},
{
"id": "mp-19327",
"created_at": "2022-09-04T14:39:05.501617Z",
"structure_string": "Lu4 Ni4 O12\n1.0\n5.101045 0.000000 0.000000\n0.000000 5.629498 0.000000\n0.000000 0.000000 7.318465\nLu Ni O\n4 4 12\ndirect\n0.527141 0.587162 0.250000 Lu\n0.972859 0.087162 0.250000 Lu\n0.472859 0.412838 0.750000 Lu\n0.027141 0.912838 0.750000 Lu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.379341 0.961331 0.250000 O\n0.120659 0.461331 0.250000 O\n0.620659 0.038669 0.750000 O\n0.879341 0.538669 0.750000 O\n0.805719 0.814613 0.058179 O\n0.694281 0.314613 0.441821 O\n0.194281 0.185387 0.558179 O\n0.305719 0.685387 0.941821 O\n0.194281 0.185387 0.941821 O\n0.305719 0.685387 0.558179 O\n0.805719 0.814613 0.441821 O\n0.694281 0.314613 0.058179 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"O"
],
"chemical_system": "Lu-Ni-O",
"density": 8.901911675674958,
"density_atomic": 0.09516585888470659,
"volume": 210.1594020627712,
"volume_molar": 6.328047506297212,
"formula_full": "Lu4 Ni4 O12",
"formula_reduced": "LuNiO3",
"formula_anonymous": "ABC3",
"energy": -151.29204781,
"energy_per_atom": -7.564602390500001,
"energy_above_hull": null,
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"energy_uncorrected": -132.88404781,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0227036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.910000Z",
"spacegroup": 62
},
{
"id": "mp-1365137",
"created_at": "2022-09-04T14:39:05.289711Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n-8.485381 0.000000 0.000000\n4.242850 8.013894 0.000000\n-0.119319 -4.637611 -13.892373\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.423414 0.231983 0.918179 Li\n0.164620 0.030341 0.118618 Li\n0.163080 0.532523 0.618848 Li\n0.763813 0.360973 0.788984 Li\n0.764721 0.861377 0.288758 Li\n0.423024 0.731401 0.418008 Li\n0.576586 0.768017 0.081821 Li\n0.236187 0.639027 0.211016 Li\n0.235279 0.138623 0.711242 Li\n0.835380 0.969659 0.881382 Li\n0.836920 0.467477 0.381152 Li\n0.576976 0.268599 0.581992 Li\n0.650588 0.383373 0.177286 Mn\n0.349412 0.616627 0.822714 Mn\n0.149914 0.122405 0.923893 V\n0.152277 0.620894 0.424257 V\n0.646595 0.887344 0.678432 V\n0.353405 0.112656 0.321568 V\n0.850086 0.877595 0.076107 V\n0.847723 0.379106 0.575743 V\n0.459509 0.126244 0.124677 P\n0.039458 0.480418 0.770804 P\n0.752771 0.268374 0.980798 P\n0.750434 0.770321 0.479898 P\n0.459825 0.626245 0.626100 P\n0.043332 0.978112 0.272029 P\n0.960542 0.519582 0.229196 P\n0.540491 0.873756 0.875323 P\n0.247229 0.731626 0.019202 P\n0.249566 0.229679 0.520102 P\n0.956668 0.021888 0.727971 P\n0.540175 0.373755 0.373900 P\n0.654672 0.953177 0.145452 O\n0.334065 0.174468 0.016766 O\n0.038649 0.924063 0.172501 O\n0.037357 0.425456 0.671864 O\n0.710534 0.115626 0.983283 O\n0.490899 0.270957 0.150776 O\n0.245063 0.445278 0.818273 O\n0.968364 0.194728 0.999026 O\n0.964845 0.697736 0.496830 O\n0.631782 0.382788 0.878563 O\n0.697646 0.366780 0.057018 O\n0.652915 0.452694 0.645542 O\n0.364356 0.077217 0.187856 O\n0.363808 0.579539 0.690226 O\n0.302354 0.633220 0.942982 O\n0.333880 0.675261 0.518671 O\n0.006116 0.360102 0.833158 O\n0.010839 0.855632 0.334135 O\n0.368218 0.617212 0.121437 O\n0.111976 0.333124 0.247085 O\n0.106426 0.837596 0.743197 O\n0.709827 0.615731 0.481179 O\n0.754937 0.554722 0.181727 O\n0.509101 0.729043 0.849224 O\n0.494543 0.769497 0.651326 O\n0.248529 0.943922 0.318541 O\n0.289466 0.884374 0.016717 O\n0.888024 0.666876 0.752915 O\n0.893574 0.162404 0.256803 O\n0.625799 0.888104 0.377406 O\n0.993884 0.639898 0.166842 O\n0.989161 0.144368 0.665865 O\n0.665935 0.825532 0.983234 O\n0.696662 0.864052 0.556407 O\n0.635644 0.922783 0.812144 O\n0.636192 0.420461 0.309774 O\n0.345328 0.046823 0.854548 O\n0.303338 0.135948 0.443593 O\n0.374201 0.111896 0.622594 O\n0.031636 0.805272 0.000974 O\n0.035155 0.302264 0.503170 O\n0.751471 0.056078 0.681459 O\n0.505457 0.230503 0.348674 O\n0.290173 0.384269 0.518821 O\n0.961351 0.075937 0.827499 O\n0.962643 0.574544 0.328136 O\n0.666120 0.324739 0.481329 O\n0.347085 0.547306 0.354458 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8800307545013286,
"density_atomic": 0.08468346324243034,
"volume": 944.6944767832344,
"volume_molar": 7.111353892978989,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -321.53241933,
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"band_gap": 0.0325999999999999,
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"total_magnetization": 0.0228681,
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"updated_at": "2021-11-28T01:34:23.767000Z",
"spacegroup": 2
},
{
"id": "mp-777532",
"created_at": "2022-09-04T14:39:58.613920Z",
"structure_string": "Li32 Ti5 Cr11 O48\n1.0\n5.041023 -0.012838 0.008958\n2.503138 4.375658 -0.008958\n-0.725658 1.254803 38.550082\nLi Ti Cr O\n32 5 11 48\ndirect\n0.088145 0.086829 0.249921 Li\n0.000848 0.502053 0.999959 Li\n0.062234 0.437234 0.187500 Li\n0.127053 0.375848 0.375041 Li\n0.185710 0.316014 0.562575 Li\n0.244411 0.252180 0.749824 Li\n0.312541 0.187497 0.937528 Li\n0.034585 0.786281 0.124898 Li\n0.379911 0.127359 0.125001 Li\n0.165845 0.654500 0.500065 Li\n0.279500 0.540845 0.874935 Li\n0.439268 0.058611 0.312471 Li\n0.497601 0.999475 0.499983 Li\n0.411281 0.409585 0.250102 Li\n0.529156 0.293650 0.625050 Li\n0.217335 0.960924 0.625419 Li\n0.343621 0.836561 0.999867 Li\n0.656886 0.161375 0.999952 Li\n0.786375 0.031886 0.375048 Li\n0.461561 0.718621 0.375133 Li\n0.585924 0.592335 0.749581 Li\n0.562428 0.937428 0.687500 Li\n0.711829 0.463145 0.125079 Li\n0.836632 0.345199 0.499785 Li\n0.624475 0.872601 0.875017 Li\n0.970199 0.211632 0.875215 Li\n0.683611 0.814268 0.062529 Li\n0.752359 0.754911 0.249999 Li\n0.812497 0.687541 0.437472 Li\n0.877180 0.619411 0.625176 Li\n0.941014 0.560710 0.812425 Li\n0.918650 0.904156 0.749950 Li\n0.025555 0.142507 0.062690 Ti\n0.599969 0.232577 0.812190 Ti\n0.396136 0.771136 0.187500 Ti\n0.767507 0.400555 0.312310 Ti\n0.857577 0.974969 0.562810 Ti\n0.141277 0.016546 0.437563 Cr\n0.106664 0.727571 0.312793 Cr\n0.232928 0.607928 0.687500 Cr\n0.352571 0.481664 0.062207 Cr\n0.483729 0.358159 0.437402 Cr\n0.272590 0.893713 0.812631 Cr\n0.731187 0.106187 0.187500 Cr\n0.518713 0.647590 0.562369 Cr\n0.641546 0.516277 0.937437 Cr\n0.890962 0.265962 0.687500 Cr\n0.983159 0.858730 0.937598 Cr\n0.090872 0.049480 0.340502 O\n0.050758 0.090012 0.159198 O\n0.075009 0.435274 0.283796 O\n0.194903 0.304709 0.659343 O\n0.060274 0.450009 0.091204 O\n0.181246 0.318631 0.465775 O\n0.304425 0.200937 0.841892 O\n0.321069 0.173899 0.032944 O\n0.443753 0.056355 0.409205 O\n0.066187 0.787019 0.215556 O\n0.429943 0.073293 0.216449 O\n0.190234 0.660845 0.591298 O\n0.332407 0.532935 0.965742 O\n0.042277 0.808814 0.034324 O\n0.157935 0.707407 0.409258 O\n0.285845 0.565234 0.783702 O\n0.217567 0.917525 0.715633 O\n0.191430 0.957551 0.534534 O\n0.292429 0.841858 0.909288 O\n0.433814 0.417277 0.340676 O\n0.582289 0.282015 0.715757 O\n0.412019 0.441187 0.159444 O\n0.534489 0.325798 0.534626 O\n0.658340 0.207096 0.909235 O\n0.338862 0.809767 0.091169 O\n0.466858 0.667429 0.465712 O\n0.582551 0.566430 0.840466 O\n0.434767 0.713862 0.283831 O\n0.542525 0.592567 0.659367 O\n0.689922 0.164565 0.090265 O\n0.832096 0.033340 0.465765 O\n0.789565 0.064922 0.284735 O\n0.715012 0.425758 0.215802 O\n0.835299 0.310409 0.590497 O\n0.966910 0.167807 0.965834 O\n0.674480 0.465872 0.034498 O\n0.792807 0.341910 0.409166 O\n0.564579 0.925473 0.783583 O\n0.935409 0.210299 0.784503 O\n0.550473 0.939579 0.591417 O\n0.681355 0.818753 0.965795 O\n0.698293 0.804943 0.158551 O\n0.825937 0.679425 0.533108 O\n0.943631 0.556246 0.909225 O\n0.798899 0.696069 0.342056 O\n0.929709 0.569903 0.715657 O\n0.950798 0.909489 0.840374 O\n0.907015 0.957289 0.659243 O\n",
"nsites": 96,
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"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5121737205546073,
"density_atomic": 0.1127181678632961,
"volume": 851.6816926658017,
"volume_molar": 5.342653162446372,
"formula_full": "Li32 Ti5 Cr11 O48",
"formula_reduced": "Li32Ti5Cr11O48",
"formula_anonymous": "A5B11C32D48",
"energy": -679.83221046,
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"updated_at": "2021-11-28T01:35:02.397000Z",
"spacegroup": 5
},
{
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