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{
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"results": [
{
"id": "mp-1233286",
"created_at": "2022-09-04T14:41:51.093234Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.835905 0.333480 -1.021151\n-1.198528 6.883693 -2.698317\n0.136996 -0.303671 9.549458\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.159851 0.810629 0.037060 Sr\n0.840149 0.189371 0.962940 Sr\n0.500000 0.500000 0.000000 Mg\n0.979443 0.295996 0.571763 Zn\n0.020557 0.704004 0.428237 Zn\n0.610182 0.820987 0.527170 Sn\n0.389818 0.179013 0.472830 Sn\n0.374301 0.402999 0.221812 P\n0.625699 0.597001 0.778188 P\n0.772618 0.936218 0.235015 P\n0.227382 0.063782 0.764985 P\n0.792156 0.570297 0.910807 O\n0.616078 0.416268 0.181030 O\n0.685314 0.788032 0.757530 O\n0.012556 0.160793 0.720486 O\n0.383922 0.583732 0.818970 O\n0.257428 0.882219 0.617865 O\n0.742572 0.117781 0.382135 O\n0.172236 0.000621 0.890300 O\n0.314686 0.211968 0.242470 O\n0.827764 0.999379 0.109700 O\n0.207844 0.429702 0.089193 O\n0.344611 0.577125 0.378833 O\n0.655389 0.422875 0.621167 O\n0.549135 0.791569 0.177317 O\n0.987444 0.839207 0.279514 O\n0.450865 0.208431 0.822683 O\n",
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"O"
],
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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"updated_at": "2021-11-28T01:35:25.543000Z",
"spacegroup": 2
},
{
"id": "mp-776467",
"created_at": "2022-09-04T14:41:22.368103Z",
"structure_string": "Li36 Y4 Ni8 O32\n1.0\n6.505811 0.000000 0.000000\n0.000000 7.712543 0.000000\n0.000000 0.000000 16.172572\nLi Y Ni O\n36 4 8 32\ndirect\n0.000098 0.040367 0.569622 Li\n0.499902 0.040367 0.569622 Li\n0.750000 0.862153 0.646451 Li\n0.999102 0.629601 0.627177 Li\n0.500898 0.629601 0.627177 Li\n0.250000 0.849773 0.646580 Li\n0.750000 0.331474 0.696478 Li\n0.509197 0.082490 0.710904 Li\n0.990803 0.082490 0.710904 Li\n0.009197 0.582490 0.789096 Li\n0.490803 0.582490 0.789096 Li\n0.250000 0.831474 0.803522 Li\n0.750000 0.349773 0.853420 Li\n0.000898 0.129601 0.872823 Li\n0.499102 0.129601 0.872823 Li\n0.250000 0.362153 0.853549 Li\n0.500098 0.540367 0.930378 Li\n0.999902 0.540367 0.930378 Li\n0.000098 0.459633 0.069622 Li\n0.499902 0.459633 0.069622 Li\n0.750000 0.637847 0.146451 Li\n0.500898 0.870399 0.127177 Li\n0.999102 0.870399 0.127177 Li\n0.250000 0.650227 0.146580 Li\n0.750000 0.168526 0.196478 Li\n0.509197 0.417510 0.210904 Li\n0.990803 0.417510 0.210904 Li\n0.009197 0.917510 0.289096 Li\n0.490803 0.917510 0.289096 Li\n0.250000 0.668526 0.303522 Li\n0.750000 0.150227 0.353420 Li\n0.000898 0.370399 0.372823 Li\n0.499102 0.370399 0.372823 Li\n0.250000 0.137847 0.353549 Li\n0.500098 0.959633 0.430378 Li\n0.999902 0.959633 0.430378 Li\n0.250000 0.325446 0.521283 Y\n0.750000 0.825446 0.978717 Y\n0.250000 0.174554 0.021283 Y\n0.750000 0.674554 0.478717 Y\n0.750000 0.278998 0.533994 Ni\n0.250000 0.330798 0.703869 Ni\n0.750000 0.830798 0.796131 Ni\n0.250000 0.778998 0.966006 Ni\n0.750000 0.221002 0.033994 Ni\n0.250000 0.169202 0.203869 Ni\n0.750000 0.669202 0.296131 Ni\n0.250000 0.721002 0.466006 Ni\n0.011977 0.808301 0.532334 O\n0.488023 0.808301 0.532334 O\n0.750000 0.503183 0.593762 O\n0.750000 0.110467 0.631569 O\n0.250000 0.117186 0.631216 O\n0.250000 0.513857 0.620758 O\n0.506518 0.807856 0.721926 O\n0.993482 0.807856 0.721926 O\n0.006518 0.307856 0.778074 O\n0.493482 0.307856 0.778074 O\n0.750000 0.013857 0.879242 O\n0.750000 0.617186 0.868784 O\n0.250000 0.610467 0.868431 O\n0.250000 0.003183 0.906238 O\n0.511977 0.308301 0.967666 O\n0.988023 0.308301 0.967666 O\n0.011977 0.691699 0.032334 O\n0.488023 0.691699 0.032334 O\n0.750000 0.996817 0.093762 O\n0.750000 0.389533 0.131569 O\n0.250000 0.382814 0.131216 O\n0.250000 0.986143 0.120758 O\n0.506518 0.692144 0.221926 O\n0.993482 0.692144 0.221926 O\n0.006518 0.192144 0.278074 O\n0.493482 0.192144 0.278074 O\n0.750000 0.486143 0.379242 O\n0.750000 0.882814 0.368784 O\n0.250000 0.889533 0.368431 O\n0.250000 0.496817 0.406238 O\n0.511977 0.191699 0.467666 O\n0.988023 0.191699 0.467666 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Y",
"Ni",
"O"
],
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"density": 3.2475465747865377,
"density_atomic": 0.0985852297435013,
"volume": 811.48058596753,
"volume_molar": 6.108562890879684,
"formula_full": "Li36 Y4 Ni8 O32",
"formula_reduced": "Li9Y(NiO4)2",
"formula_anonymous": "AB2C8D9",
"energy": -462.72680412,
"energy_per_atom": -5.7840850515,
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"updated_at": "2021-11-28T01:35:16.310000Z",
"spacegroup": 62
},
{
"id": "mp-1244984",
"created_at": "2022-09-04T14:40:19.789550Z",
"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
"nsites": 100,
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"elements": [
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"N"
],
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"density": 3.086499328307249,
"density_atomic": 0.0443984235394014,
"volume": 2252.332223265877,
"volume_molar": 13.56386168679086,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
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"energy": -559.74385407,
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"spacegroup": 1
},
{
"id": "mp-696136",
"created_at": "2022-09-04T14:40:35.774335Z",
"structure_string": "Li20 Sn2 P4 O24\n1.0\n7.146810 0.000000 0.000000\n0.000000 7.146810 0.000000\n0.000000 0.000000 10.825328\nLi Sn P O\n20 2 4 24\ndirect\n0.200192 0.266559 0.294044 Li\n0.799808 0.733441 0.294044 Li\n0.266559 0.799808 0.794044 Li\n0.733441 0.200192 0.794044 Li\n0.200192 0.733441 0.294044 Li\n0.799808 0.266559 0.294044 Li\n0.266559 0.200192 0.794044 Li\n0.733441 0.799808 0.794044 Li\n0.000000 0.000000 0.930751 Li\n0.000000 0.000000 0.430751 Li\n0.500000 0.500000 0.558940 Li\n0.500000 0.500000 0.058940 Li\n0.233250 0.691339 0.049916 Li\n0.766750 0.308661 0.049916 Li\n0.308661 0.233250 0.549916 Li\n0.691339 0.766750 0.549916 Li\n0.308661 0.766750 0.549916 Li\n0.691339 0.233250 0.549916 Li\n0.233250 0.308661 0.049916 Li\n0.766750 0.691339 0.049916 Li\n0.500000 0.500000 0.810031 Sn\n0.500000 0.500000 0.310031 Sn\n0.000000 0.000000 0.678348 P\n0.000000 0.000000 0.178348 P\n0.000000 0.500000 0.493280 P\n0.500000 0.000000 0.993280 P\n0.000000 0.682742 0.410830 O\n0.000000 0.317258 0.410830 O\n0.317258 0.000000 0.910830 O\n0.682742 0.000000 0.910830 O\n0.500000 0.185773 0.067837 O\n0.500000 0.814227 0.067837 O\n0.185773 0.500000 0.567837 O\n0.814227 0.500000 0.567837 O\n0.000000 0.822807 0.093673 O\n0.000000 0.177193 0.093673 O\n0.177193 0.000000 0.593673 O\n0.822807 0.000000 0.593673 O\n0.500000 0.285831 0.424384 O\n0.500000 0.714169 0.424384 O\n0.285831 0.500000 0.924384 O\n0.714169 0.500000 0.924384 O\n0.000000 0.173055 0.764846 O\n0.000000 0.826945 0.764846 O\n0.826945 0.000000 0.264846 O\n0.173055 0.000000 0.264846 O\n0.500000 0.720686 0.698437 O\n0.500000 0.279314 0.698437 O\n0.720686 0.500000 0.198437 O\n0.279314 0.500000 0.198437 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 552.9241218522444,
"volume_molar": 6.6595737827872155,
"formula_full": "Li20 Sn2 P4 O24",
"formula_reduced": "Li10Sn(PO6)2",
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"updated_at": "2021-11-28T01:35:04.108000Z",
"spacegroup": 105
},
{
"id": "mp-1178577",
"created_at": "2022-09-04T14:40:29.427456Z",
"structure_string": "Al4 Fe4 O12\n1.0\n2.481910 -4.298525 -0.000018\n2.481671 4.298388 0.000017\n-2.481762 -1.432711 9.051719\nAl Fe O\n4 4 12\ndirect\n0.075765 0.151543 0.227327 Al\n0.575765 0.151543 0.727327 Al\n0.424235 0.848457 0.272673 Al\n0.924235 0.848457 0.772673 Al\n0.321148 0.642336 0.963498 Fe\n0.678852 0.357664 0.036502 Fe\n0.821148 0.642336 0.463498 Fe\n0.178852 0.357664 0.536502 Fe\n0.362464 0.051757 0.131088 O\n0.862464 0.051757 0.631088 O\n0.420624 0.558210 0.368931 O\n0.920624 0.558210 0.868931 O\n0.810695 0.231348 0.368930 O\n0.310695 0.231348 0.868930 O\n0.689304 0.768652 0.131069 O\n0.189304 0.768652 0.631069 O\n0.079376 0.441790 0.131069 O\n0.579376 0.441790 0.631069 O\n0.137536 0.948243 0.368913 O\n0.637536 0.948243 0.868913 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 193.12520973604154,
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"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
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"updated_at": "2021-11-28T01:34:56.218000Z",
"spacegroup": 148
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{
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"chemical_system": "Ba-Bi-Dy-O-Sr",
"density": 7.202090816883528,
"density_atomic": 0.06263794612571726,
"volume": 638.5905425397913,
"volume_molar": 9.614205337948476,
"formula_full": "Ba4 Sr4 Dy4 Bi4 O24",
"formula_reduced": "BaSrDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.27088313,
"energy_per_atom": -7.00677207825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.78288313,
"band_gap": 1.8030000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.268000Z",
"spacegroup": 16
}
]
}