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{
"id": "mp-1226088",
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"structure_string": "Dy10 Al4 Ge11\n1.0\n2.102454 5.218162 0.000000\n-2.102454 5.218162 0.000000\n0.000000 3.989333 24.487468\nDy Al Ge\n10 4 11\ndirect\n0.330312 0.330311 0.942976 Dy\n0.727047 0.727047 0.742540 Dy\n0.127020 0.127020 0.542222 Dy\n0.926735 0.926735 0.142748 Dy\n0.527295 0.527295 0.342084 Dy\n0.073265 0.073265 0.857252 Dy\n0.472705 0.472705 0.657916 Dy\n0.872980 0.872980 0.457778 Dy\n0.669688 0.669688 0.057024 Dy\n0.272953 0.272953 0.257460 Dy\n0.599179 0.599179 0.200333 Al\n0.199890 0.199890 0.399789 Al\n0.800110 0.800110 0.600211 Al\n0.400821 0.400821 0.799667 Al\n0.618505 0.618505 0.940824 Ge\n0.013361 0.013361 0.743235 Ge\n0.412964 0.412964 0.543098 Ge\n0.210857 0.210857 0.143878 Ge\n0.813040 0.813040 0.343205 Ge\n0.789143 0.789143 0.856122 Ge\n0.186960 0.186960 0.656795 Ge\n0.587036 0.587036 0.456902 Ge\n0.381495 0.381495 0.059176 Ge\n0.986639 0.986639 0.256765 Ge\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1194705",
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"structure_string": "Sr16 P56 Cl8\n1.0\n6.182404 7.393246 0.000000\n-6.182404 7.393246 0.000000\n0.000000 5.379211 21.934047\nSr P Cl\n16 56 8\ndirect\n0.858126 0.141874 0.750000 Sr\n0.141874 0.858126 0.250000 Sr\n0.280610 0.719390 0.750000 Sr\n0.719390 0.280610 0.250000 Sr\n0.736060 0.720371 0.612115 Sr\n0.279629 0.263940 0.887885 Sr\n0.263940 0.279629 0.387885 Sr\n0.720371 0.736060 0.112115 Sr\n0.333886 0.355183 0.606194 Sr\n0.644817 0.666114 0.893806 Sr\n0.666114 0.644817 0.393806 Sr\n0.355183 0.333886 0.106194 Sr\n0.112856 0.712370 0.946596 Sr\n0.287630 0.887144 0.553404 Sr\n0.887144 0.287630 0.053404 Sr\n0.712370 0.112856 0.446596 Sr\n0.861873 0.804369 0.747799 P\n0.195631 0.138127 0.752201 P\n0.138127 0.195631 0.252201 P\n0.804369 0.861873 0.247799 P\n0.021067 0.753169 0.668690 P\n0.246831 0.978933 0.831310 P\n0.978933 0.246831 0.331310 P\n0.753169 0.021067 0.168690 P\n0.972391 0.715093 0.826586 P\n0.284907 0.027609 0.673414 P\n0.027609 0.284907 0.173414 P\n0.715093 0.972391 0.326586 P\n0.719044 0.644426 0.755304 P\n0.355574 0.280956 0.744696 P\n0.280956 0.355574 0.244696 P\n0.644426 0.719044 0.255304 P\n0.076167 0.528685 0.699432 P\n0.471315 0.923833 0.800568 P\n0.923833 0.471315 0.300568 P\n0.528685 0.076167 0.199432 P\n0.045782 0.502059 0.806839 P\n0.497941 0.954218 0.693161 P\n0.954218 0.497941 0.193161 P\n0.502059 0.045782 0.306839 P\n0.879831 0.457611 0.758570 P\n0.542389 0.120169 0.741430 P\n0.120169 0.542389 0.241430 P\n0.457611 0.879831 0.258570 P\n0.680335 0.286700 0.582294 P\n0.713300 0.319665 0.917706 P\n0.319665 0.713300 0.417706 P\n0.286700 0.680335 0.082294 P\n0.234060 0.618109 0.510089 P\n0.381891 0.765940 0.989911 P\n0.765940 0.381891 0.489911 P\n0.618109 0.234060 0.010089 P\n0.064373 0.784421 0.087186 P\n0.215579 0.935627 0.412814 P\n0.935627 0.215579 0.912814 P\n0.784421 0.064373 0.587186 P\n0.799407 0.375714 0.637070 P\n0.624286 0.200593 0.862930 P\n0.200593 0.624286 0.362930 P\n0.375714 0.799407 0.137070 P\n0.010131 0.683709 0.507099 P\n0.316291 0.989869 0.992901 P\n0.989869 0.316291 0.492901 P\n0.683709 0.010131 0.007099 P\n0.011988 0.310862 0.591431 P\n0.689138 0.988012 0.908569 P\n0.988012 0.689138 0.408569 P\n0.310862 0.011988 0.091431 P\n0.000113 0.106604 0.557488 P\n0.893396 0.999887 0.942512 P\n0.999887 0.893396 0.442512 P\n0.106604 0.000113 0.057488 P\n0.825444 0.603788 0.997001 Cl\n0.396212 0.174556 0.502999 Cl\n0.174556 0.396212 0.002999 Cl\n0.603788 0.825444 0.497001 Cl\n0.368194 0.559554 0.865399 Cl\n0.440446 0.631806 0.634601 Cl\n0.631806 0.440446 0.134601 Cl\n0.559554 0.368194 0.365399 Cl\n",
"nsites": 80,
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"elements": [
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"density": 2.832326932065758,
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"formula_full": "Sr16 P56 Cl8",
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"formula_anonymous": "AB2C7",
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"spacegroup": 15
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{
"id": "mp-756392",
"created_at": "2022-09-04T14:41:47.468954Z",
"structure_string": "Li2 Cu2 Si4 O10\n1.0\n4.936290 0.000000 0.000000\n0.000000 5.736635 0.000000\n0.000000 2.328665 7.624015\nLi Cu Si O\n2 2 4 10\ndirect\n0.682505 0.057494 0.176195 Li\n0.182505 0.942506 0.823805 Li\n0.714332 0.985702 0.627649 Cu\n0.214332 0.014298 0.372351 Cu\n0.182205 0.352534 0.984930 Si\n0.668766 0.450424 0.404467 Si\n0.168766 0.549576 0.595533 Si\n0.682205 0.647466 0.015070 Si\n0.282842 0.105072 0.125115 O\n0.739843 0.182598 0.385727 O\n0.225451 0.327566 0.784477 O\n0.853553 0.401666 0.006430 O\n0.344159 0.468934 0.447080 O\n0.844159 0.531066 0.552920 O\n0.353553 0.598334 0.993570 O\n0.725451 0.672434 0.215523 O\n0.239843 0.817402 0.614273 O\n0.782842 0.894928 0.874885 O\n",
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"elements": [
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"chemical_system": "Cu-Li-O-Si",
"density": 3.178947709522823,
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"volume": 215.89452370056935,
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"formula_full": "Li2 Cu2 Si4 O10",
"formula_reduced": "LiCuSi2O5",
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"energy": -130.13603054,
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{
"id": "mp-1097567",
"created_at": "2022-09-04T14:41:47.475180Z",
"structure_string": "Hf1 Ga1 Au2\n1.0\n-5.198703 5.833461 8.116830\n5.198703 -5.833461 8.116830\n5.198703 5.833461 -8.116830\nHf Ga Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.246140 0.246140 Au\n0.000000 0.753860 0.753860 Au\n",
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"formula_full": "Hf1 Ga1 Au2",
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{
"id": "mp-1191954",
"created_at": "2022-09-04T14:41:47.482712Z",
"structure_string": "Y6 Ga4 Ni12\n1.0\n-4.453627 4.453627 4.453627\n4.453627 -4.453627 4.453627\n4.453627 4.453627 -4.453627\nY Ga Ni\n6 4 12\ndirect\n0.710014 0.710014 0.000000 Y\n0.289986 0.000000 0.289986 Y\n0.000000 0.289986 0.289986 Y\n0.289986 0.289986 0.000000 Y\n0.710014 0.000000 0.710014 Y\n0.000000 0.710014 0.710014 Y\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.336122 0.336122 0.672245 Ni\n0.663878 0.000000 0.336122 Ni\n0.000000 0.663878 0.336122 Ni\n0.663878 0.336122 0.000000 Ni\n0.336122 0.672245 0.336122 Ni\n0.000000 0.336122 0.663878 Ni\n0.336122 0.663878 0.000000 Ni\n0.336122 0.000000 0.663878 Ni\n0.672245 0.336122 0.336122 Ni\n0.663878 0.663878 0.327755 Ni\n0.663878 0.327755 0.663878 Ni\n0.327755 0.663878 0.663878 Ni\n",
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{
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{
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"structure_string": "Zn2 Ni4 O8\n1.0\n-2.963734 2.979648 4.133474\n2.963734 -2.979648 4.133474\n2.963734 2.979648 -4.133474\nZn Ni O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.881248 0.131248 0.750000 Ni\n0.118752 0.868752 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.729153 0.736151 0.993002 O\n0.247991 0.736090 0.988099 O\n0.243148 0.736151 0.506998 O\n0.247991 0.259892 0.511901 O\n0.752009 0.740108 0.488099 O\n0.752009 0.263910 0.011901 O\n0.756852 0.263849 0.493002 O\n0.270847 0.263849 0.006998 O\n",
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{
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{
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"structure_string": "Ti4 P4 O16\n1.0\n4.970292 0.000000 0.000000\n0.000000 6.027495 0.000000\n0.000000 0.000000 10.005062\nTi P O\n4 4 16\ndirect\n0.018146 0.750000 0.269458 Ti\n0.481854 0.750000 0.769458 Ti\n0.981854 0.250000 0.730542 Ti\n0.518146 0.250000 0.230542 Ti\n0.583325 0.750000 0.099143 P\n0.916675 0.750000 0.599143 P\n0.416675 0.250000 0.900857 P\n0.083325 0.250000 0.400857 P\n0.720404 0.250000 0.876542 O\n0.226511 0.450283 0.328162 O\n0.726511 0.549717 0.171838 O\n0.773489 0.950283 0.671838 O\n0.273489 0.049717 0.828162 O\n0.773489 0.549717 0.671838 O\n0.273489 0.450283 0.828162 O\n0.226511 0.049717 0.328162 O\n0.279596 0.750000 0.123458 O\n0.779596 0.250000 0.376542 O\n0.726511 0.950283 0.171838 O\n0.220404 0.750000 0.623458 O\n0.644407 0.750000 0.949247 O\n0.355593 0.250000 0.050753 O\n0.144407 0.250000 0.550753 O\n0.855593 0.750000 0.449247 O\n",
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{
"id": "mp-769037",
"created_at": "2022-09-04T14:41:47.426782Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.032968 0.000000 0.000000\n-0.845009 9.727755 0.000000\n-2.437108 -1.838284 12.927291\nLi Mn Cr O\n24 5 7 36\ndirect\n0.163579 0.000274 0.833382 Li\n0.046769 0.000794 0.612793 Li\n0.001448 0.750533 0.250832 Li\n0.334736 0.750621 0.916431 Li\n0.048747 0.497644 0.112359 Li\n0.382038 0.500294 0.781115 Li\n0.164909 0.500198 0.332870 Li\n0.494838 0.500303 0.999119 Li\n0.279884 0.499320 0.552543 Li\n0.329568 0.250542 0.416351 Li\n0.499213 0.999987 0.500359 Li\n0.289234 0.002141 0.054930 Li\n0.621587 0.999718 0.720928 Li\n0.379381 0.000576 0.278531 Li\n0.715070 0.998511 0.946078 Li\n0.669053 0.749729 0.584012 Li\n0.722739 0.500884 0.447917 Li\n0.833412 0.499832 0.666956 Li\n0.620650 0.500389 0.219667 Li\n0.951486 0.501089 0.886806 Li\n0.667054 0.249890 0.084643 Li\n0.830734 0.000720 0.166094 Li\n0.999724 0.250278 0.750550 Li\n0.953694 0.999394 0.386793 Li\n0.113714 0.250839 0.972528 Mn\n0.108712 0.748680 0.471737 Mn\n0.220299 0.248319 0.192902 Mn\n0.777076 0.749683 0.806289 Mn\n0.888329 0.250206 0.527829 Mn\n0.227899 0.750470 0.693408 Cr\n0.436504 0.247884 0.638492 Cr\n0.564132 0.252121 0.863629 Cr\n0.449501 0.751798 0.139014 Cr\n0.555865 0.748719 0.362886 Cr\n0.770953 0.250524 0.306458 Cr\n0.896824 0.750471 0.028873 Cr\n0.995793 0.860990 0.928414 O\n0.067401 0.636022 0.784459 O\n0.003868 0.362781 0.430816 O\n0.140913 0.361395 0.642184 O\n0.258934 0.365087 0.882413 O\n0.330564 0.861605 0.595438 O\n0.068533 0.136552 0.284267 O\n0.187269 0.138110 0.522567 O\n0.401440 0.137067 0.949678 O\n0.142134 0.862347 0.141607 O\n0.260554 0.864532 0.382018 O\n0.481955 0.862700 0.811060 O\n0.339415 0.137007 0.736390 O\n0.192802 0.637076 0.026240 O\n0.402980 0.636294 0.451939 O\n0.518574 0.638527 0.691153 O\n0.337603 0.637882 0.239927 O\n0.663582 0.637370 0.903353 O\n0.335481 0.361300 0.095295 O\n0.662036 0.362537 0.764001 O\n0.480013 0.361156 0.307836 O\n0.597958 0.363005 0.549582 O\n0.811063 0.361476 0.976521 O\n0.662248 0.862639 0.262094 O\n0.516427 0.137025 0.188235 O\n0.739356 0.134838 0.617708 O\n0.862700 0.138157 0.858532 O\n0.594078 0.865608 0.048372 O\n0.810349 0.860923 0.475168 O\n0.931658 0.863427 0.715224 O\n0.669926 0.138474 0.403716 O\n0.734803 0.635565 0.115116 O\n0.862934 0.637724 0.356921 O\n0.995700 0.637160 0.569278 O\n0.931690 0.363573 0.215262 O\n0.997907 0.138695 0.071117 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6238424810358363,
"density_atomic": 0.11375963190287663,
"volume": 632.9134403447322,
"volume_molar": 5.293741425905334,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.0850222,
"energy_per_atom": -6.903958641666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.0200222,
"band_gap": 1.0885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0205287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.814000Z",
"spacegroup": 1
},
{
"id": "mp-42054",
"created_at": "2022-09-04T14:41:47.428944Z",
"structure_string": "Ba1 La1 Ta1 Zn1 O6\n1.0\n0.000000 4.082262 4.082262\n4.082262 0.000000 4.082262\n4.082262 4.082262 0.000000\nBa La Ta Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.743793 0.256207 0.256207 O\n0.256207 0.256207 0.743793 O\n0.256207 0.743793 0.256207 O\n0.743793 0.256207 0.743793 O\n0.743793 0.743793 0.256207 O\n0.256207 0.743793 0.743793 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Ta",
"Zn",
"O"
],
"chemical_system": "Ba-La-O-Ta-Zn",
"density": 7.549468719086029,
"density_atomic": 0.0734966224250467,
"volume": 136.0606742193928,
"volume_molar": 8.193765320496867,
"formula_full": "Ba1 La1 Ta1 Zn1 O6",
"formula_reduced": "BaLaTaZnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.96213594,
"energy_per_atom": -8.096213594,
"energy_above_hull": null,
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"energy_uncorrected": -76.84013594,
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"total_magnetization": 0.0006712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.646000Z",
"spacegroup": 216
},
{
"id": "mp-1039008",
"created_at": "2022-09-04T14:41:47.429308Z",
"structure_string": "Ce4 Mg2\n1.0\n1.626559 5.342627 0.000000\n-1.626559 5.342627 0.000000\n0.000000 3.674053 8.929609\nCe Mg\n4 2\ndirect\n0.313401 0.313401 0.110564 Ce\n0.019165 0.019165 0.221643 Ce\n0.980835 0.980835 0.778357 Ce\n0.686599 0.686599 0.889436 Ce\n0.658274 0.658274 0.441645 Mg\n0.341726 0.341726 0.558355 Mg\n",
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"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 6.516764757950364,
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"volume": 155.19835516794512,
"volume_molar": 15.577105675697316,
"formula_full": "Ce4 Mg2",
"formula_reduced": "Ce2Mg",
"formula_anonymous": "AB2",
"energy": -26.810068710000003,
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"updated_at": "2021-11-28T01:35:29.057000Z",
"spacegroup": 12
}
]
}