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{
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"results": [
{
"id": "mp-542295",
"created_at": "2022-09-04T14:39:11.033860Z",
"structure_string": "Na4 Yb4 Ge4 O16\n1.0\n5.420417 0.000000 0.000000\n0.000000 6.540272 0.000000\n0.000000 0.000000 11.587073\nNa Yb Ge O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.495456 0.250000 0.274183 Yb\n0.004544 0.250000 0.774183 Yb\n0.504544 0.750000 0.725817 Yb\n0.995456 0.750000 0.225817 Yb\n0.051646 0.250000 0.100443 Ge\n0.448354 0.250000 0.600443 Ge\n0.948354 0.750000 0.899557 Ge\n0.551646 0.750000 0.399557 Ge\n0.229626 0.750000 0.392388 O\n0.795477 0.959496 0.830678 O\n0.295477 0.459496 0.669322 O\n0.677922 0.750000 0.542131 O\n0.295477 0.040504 0.669322 O\n0.795477 0.540504 0.830678 O\n0.322078 0.250000 0.457869 O\n0.270374 0.750000 0.892388 O\n0.177922 0.250000 0.957869 O\n0.704523 0.540504 0.330678 O\n0.704523 0.959496 0.330678 O\n0.204523 0.040504 0.169322 O\n0.822078 0.750000 0.042131 O\n0.204523 0.459496 0.169322 O\n0.770374 0.250000 0.607612 O\n0.729626 0.250000 0.107612 O\n",
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{
"id": "mp-694954",
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"structure_string": "Ca18 La2 Ti18 Mn2 O60\n1.0\n5.434894 0.002900 0.000000\n0.002962 5.517432 0.000000\n0.000000 0.000000 38.542134\nCa La Ti Mn O\n18 2 18 2 60\ndirect\n0.011076 0.959897 0.150052 Ca\n0.011601 0.959299 0.350000 Ca\n0.011076 0.959897 0.549948 Ca\n0.012127 0.961433 0.748750 Ca\n0.012127 0.961433 0.951250 Ca\n0.488134 0.458889 0.350000 Ca\n0.487627 0.458970 0.149997 Ca\n0.487627 0.458970 0.550003 Ca\n0.488965 0.458132 0.748976 Ca\n0.488965 0.458132 0.951024 Ca\n0.513138 0.541025 0.050200 Ca\n0.511715 0.540893 0.250017 Ca\n0.513138 0.541025 0.649800 Ca\n0.511715 0.540893 0.449983 Ca\n0.988308 0.040432 0.250034 Ca\n0.989232 0.039857 0.050327 Ca\n0.988308 0.040432 0.449966 Ca\n0.989232 0.039857 0.649673 Ca\n0.506633 0.530339 0.850000 La\n0.991396 0.028530 0.850000 La\n0.006169 0.497349 0.001373 Ti\n0.997741 0.500537 0.100690 Ti\n0.999851 0.499682 0.200375 Ti\n0.999774 0.499946 0.300111 Ti\n0.999774 0.499946 0.399889 Ti\n0.999851 0.499682 0.499625 Ti\n0.000193 0.499664 0.796890 Ti\n0.000193 0.499664 0.903110 Ti\n0.497504 0.000009 0.099490 Ti\n0.499807 0.999938 0.299914 Ti\n0.499931 0.999476 0.500325 Ti\n0.507668 0.998564 0.999676 Ti\n0.499931 0.999476 0.199675 Ti\n0.499807 0.999938 0.400086 Ti\n0.497504 0.000009 0.600510 Ti\n0.507668 0.998564 0.700324 Ti\n0.006169 0.497349 0.698627 Ti\n0.997741 0.500537 0.599310 Ti\n0.498528 0.000121 0.901635 Mn\n0.498528 0.000121 0.798365 Mn\n0.083096 0.480685 0.050043 O\n0.081958 0.480573 0.249968 O\n0.081958 0.480573 0.450032 O\n0.083096 0.480685 0.649957 O\n0.069738 0.489404 0.850000 O\n0.215743 0.216651 0.191250 O\n0.215482 0.216215 0.108753 O\n0.215491 0.216356 0.308731 O\n0.215491 0.216356 0.391269 O\n0.215482 0.216215 0.591247 O\n0.215743 0.216651 0.508750 O\n0.212638 0.218277 0.708597 O\n0.211548 0.219979 0.791249 O\n0.212638 0.218277 0.991403 O\n0.211548 0.219979 0.908751 O\n0.283837 0.715714 0.108805 O\n0.284045 0.716285 0.191267 O\n0.284024 0.716009 0.308724 O\n0.284024 0.716009 0.391276 O\n0.283837 0.715714 0.591195 O\n0.277018 0.712795 0.908311 O\n0.283043 0.716355 0.708597 O\n0.277018 0.712795 0.791689 O\n0.284045 0.716285 0.508733 O\n0.283043 0.716355 0.991403 O\n0.417211 0.980505 0.050587 O\n0.417211 0.980505 0.649413 O\n0.418395 0.980657 0.250083 O\n0.418395 0.980657 0.449917 O\n0.433179 0.993563 0.850000 O\n0.581627 0.019577 0.350000 O\n0.581605 0.019411 0.150210 O\n0.581605 0.019411 0.549790 O\n0.586534 0.022296 0.747882 O\n0.586534 0.022296 0.952118 O\n0.714594 0.286903 0.009162 O\n0.716529 0.283722 0.091290 O\n0.715923 0.284122 0.291279 O\n0.716380 0.284148 0.208731 O\n0.716529 0.283722 0.608710 O\n0.715923 0.284122 0.408721 O\n0.716380 0.284148 0.491269 O\n0.714594 0.286903 0.690838 O\n0.724687 0.283548 0.808149 O\n0.724687 0.283548 0.891851 O\n0.784192 0.785282 0.009261 O\n0.784600 0.782947 0.091259 O\n0.784529 0.783591 0.208726 O\n0.784390 0.783742 0.291269 O\n0.784390 0.783742 0.408731 O\n0.784529 0.783591 0.491274 O\n0.784600 0.782947 0.608741 O\n0.784192 0.785282 0.690739 O\n0.780115 0.775565 0.891586 O\n0.780115 0.775565 0.808414 O\n0.917848 0.519344 0.149930 O\n0.918039 0.519635 0.350000 O\n0.917848 0.519344 0.550070 O\n0.915018 0.522780 0.749351 O\n0.915018 0.522780 0.950649 O\n",
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],
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"density_atomic": 0.08652394246269056,
"volume": 1155.7494625619997,
"volume_molar": 6.960085946842712,
"formula_full": "Ca18 La2 Ti18 Mn2 O60",
"formula_reduced": "Ca9LaTi9MnO30",
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"spacegroup": 6
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{
"id": "mp-1247677",
"created_at": "2022-09-04T14:39:12.390816Z",
"structure_string": "Ca8 Mn6 Al2 O20\n1.0\n7.947905 0.000000 -0.143404\n0.000000 7.550163 0.000000\n-0.133328 0.000000 7.603847\nCa Mn Al O\n8 6 2 20\ndirect\n0.293582 0.257803 0.221439 Ca\n0.229595 0.266101 0.740477 Ca\n0.293582 0.742197 0.221439 Ca\n0.229595 0.733899 0.740477 Ca\n0.742617 0.269423 0.264319 Ca\n0.777429 0.264834 0.726000 Ca\n0.742617 0.730577 0.264319 Ca\n0.777429 0.735166 0.726000 Ca\n0.995951 0.500000 0.977031 Mn\n0.997852 0.500000 0.473737 Mn\n0.550818 0.000000 0.998431 Mn\n0.490253 0.000000 0.532501 Mn\n0.497370 0.500000 0.981853 Mn\n0.498827 0.500000 0.490886 Mn\n0.987265 0.000000 0.039529 Al\n0.050902 0.000000 0.451250 Al\n0.951407 0.500000 0.223463 O\n0.024095 0.500000 0.723827 O\n0.481772 0.000000 0.257458 O\n0.633590 0.000000 0.759871 O\n0.523253 0.500000 0.238934 O\n0.125870 0.000000 0.231389 O\n0.235261 0.000000 0.593403 O\n0.252548 0.500000 0.997208 O\n0.251232 0.500000 0.465255 O\n0.784650 0.000000 0.124348 O\n0.732748 0.500000 0.928995 O\n0.740548 0.500000 0.510835 O\n0.017940 0.202163 0.929384 O\n0.943904 0.201280 0.484950 O\n0.017940 0.797837 0.929384 O\n0.943904 0.798720 0.484950 O\n0.466567 0.242500 0.969145 O\n0.500259 0.253529 0.539187 O\n0.466567 0.757500 0.969145 O\n0.500259 0.746471 0.539187 O\n",
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],
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"formula_full": "Ca8 Mn6 Al2 O20",
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{
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"structure_string": "Pm2 Ru1 Pt1\n1.0\n0.000000 3.542736 3.542736\n3.542736 0.000000 3.542736\n3.542736 3.542736 0.000000\nPm Ru Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ba1 Si1 Au1\n1.0\n2.194340 -3.800708 0.000000\n2.194340 3.800708 0.000000\n0.000000 0.000000 5.017660\nBa Si Au\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Au\n",
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{
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{
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{
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{
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{
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"structure_string": "Li3 Ti1 Fe2 O6\n1.0\n1.493093 6.533929 0.000000\n-1.493093 6.533929 0.000000\n0.000000 1.408345 5.857394\nLi Ti Fe O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.667917 0.667917 0.668855 Li\n0.332083 0.332083 0.331145 Li\n0.000000 0.000000 0.500000 Ti\n0.671320 0.671320 0.157021 Fe\n0.328680 0.328680 0.842979 Fe\n0.155027 0.155027 0.413682 O\n0.833590 0.833590 0.074082 O\n0.844973 0.844973 0.586318 O\n0.499961 0.499961 0.722781 O\n0.500039 0.500039 0.277219 O\n0.166410 0.166410 0.925918 O\n",
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},
{
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"created_at": "2022-09-04T14:39:10.978505Z",
"structure_string": "Na12 Cu4 As2 C8 O32\n1.0\n0.000000 6.968390 6.968390\n6.968390 0.000000 6.968390\n6.968390 6.968390 0.000000\nNa Cu As C O\n12 4 2 8 32\ndirect\n0.288105 0.711895 0.288105 Na\n0.538105 0.961895 0.538105 Na\n0.961895 0.961895 0.538105 Na\n0.711895 0.711895 0.288105 Na\n0.288105 0.711895 0.711895 Na\n0.538105 0.961895 0.961895 Na\n0.538105 0.538105 0.961895 Na\n0.961895 0.538105 0.538105 Na\n0.711895 0.288105 0.288105 Na\n0.288105 0.288105 0.711895 Na\n0.961895 0.538105 0.961895 Na\n0.711895 0.288105 0.711895 Na\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.275553 0.908149 0.908149 C\n0.908149 0.908149 0.275553 C\n0.908149 0.275553 0.908149 C\n0.341851 0.341851 0.341851 C\n0.341851 0.974447 0.341851 C\n0.908149 0.908149 0.908149 C\n0.341851 0.341851 0.974447 C\n0.974447 0.341851 0.341851 C\n0.278340 0.765596 0.931179 O\n0.679028 0.679028 0.679028 O\n0.024886 0.765596 0.278340 O\n0.765596 0.931179 0.278340 O\n0.962917 0.679028 0.679028 O\n0.679028 0.679028 0.962917 O\n0.278340 0.024886 0.765596 O\n0.278340 0.931179 0.024886 O\n0.679028 0.962917 0.679028 O\n0.484404 0.225114 0.318821 O\n0.931179 0.278340 0.765596 O\n0.931179 0.024886 0.278340 O\n0.765596 0.278340 0.024886 O\n0.225114 0.318821 0.484404 O\n0.931179 0.765596 0.024886 O\n0.225114 0.971660 0.318821 O\n0.024886 0.278340 0.931179 O\n0.318821 0.484404 0.225114 O\n0.024886 0.931179 0.765596 O\n0.484404 0.971660 0.225114 O\n0.318821 0.225114 0.971660 O\n0.765596 0.024886 0.931179 O\n0.318821 0.971660 0.484404 O\n0.570972 0.287083 0.570972 O\n0.971660 0.318821 0.225114 O\n0.971660 0.225114 0.484404 O\n0.570972 0.570972 0.287083 O\n0.287083 0.570972 0.570972 O\n0.484404 0.318821 0.971660 O\n0.225114 0.484404 0.971660 O\n0.570972 0.570972 0.570972 O\n0.971660 0.484404 0.318821 O\n",
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"elements": [
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],
"chemical_system": "As-C-Cu-Na-O",
"density": 3.160296156303592,
"density_atomic": 0.08570391306266059,
"volume": 676.7485628992755,
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"formula_full": "Na12 Cu4 As2 C8 O32",
"formula_reduced": "Na6Cu2As(CO4)4",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -354.57888646,
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"updated_at": "2021-11-28T01:34:42.520000Z",
"spacegroup": 203
},
{
"id": "mp-1225563",
"created_at": "2022-09-04T14:39:11.049304Z",
"structure_string": "Er2 Cu2 Ge2\n1.0\n2.164124 -3.748374 0.000000\n2.164124 3.748374 0.000000\n0.000000 0.000000 7.190282\nEr Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.237353 Er\n0.000000 0.000000 0.762647 Er\n0.333333 0.666667 0.022636 Cu\n0.666667 0.333333 0.977364 Cu\n0.666667 0.333333 0.533763 Ge\n0.333333 0.666667 0.466237 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cu",
"Ge"
],
"chemical_system": "Cu-Er-Ge",
"density": 8.63889313162357,
"density_atomic": 0.051433996738004854,
"volume": 116.65436054994669,
"volume_molar": 11.708482991659498,
"formula_full": "Er2 Cu2 Ge2",
"formula_reduced": "ErCuGe",
"formula_anonymous": "ABC",
"energy": -28.68949424,
"energy_per_atom": -4.781582373333333,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:42.556000Z",
"spacegroup": 164
}
]
}