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{
"id": "mp-555382",
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"structure_string": "Sr16 V8 O32\n1.0\n5.904349 0.000000 0.000000\n0.000000 10.236186 0.000000\n0.000000 0.000000 14.258894\nSr V O\n16 8 32\ndirect\n0.806818 0.141996 0.794051 Sr\n0.309791 0.917797 0.879668 Sr\n0.225406 0.272631 0.450336 Sr\n0.306818 0.641996 0.705949 Sr\n0.774594 0.772631 0.549664 Sr\n0.729707 0.495812 0.370047 Sr\n0.690209 0.417797 0.120332 Sr\n0.693182 0.141996 0.294051 Sr\n0.725406 0.772631 0.049664 Sr\n0.809791 0.417797 0.620332 Sr\n0.770293 0.495812 0.870047 Sr\n0.229707 0.995812 0.129953 Sr\n0.190209 0.917797 0.379668 Sr\n0.193182 0.641996 0.205949 Sr\n0.274594 0.272631 0.950336 Sr\n0.270293 0.995812 0.629953 Sr\n0.222498 0.626242 0.972626 V\n0.804243 0.786808 0.776790 V\n0.695757 0.786808 0.276790 V\n0.304243 0.286808 0.723210 V\n0.277502 0.626242 0.472626 V\n0.722498 0.126242 0.527374 V\n0.777502 0.126242 0.027374 V\n0.195757 0.286808 0.223210 V\n0.964128 0.556542 0.026252 O\n0.494655 0.423973 0.742853 O\n0.049814 0.348124 0.791910 O\n0.035872 0.056542 0.973748 O\n0.564846 0.003088 0.011548 O\n0.064846 0.503088 0.488452 O\n0.858201 0.739421 0.378593 O\n0.450186 0.348124 0.291910 O\n0.866906 0.643114 0.698815 O\n0.358201 0.239421 0.121407 O\n0.786232 0.268618 0.452607 O\n0.633094 0.643114 0.198815 O\n0.935154 0.003088 0.511548 O\n0.620746 0.190833 0.638751 O\n0.994655 0.923973 0.757147 O\n0.286232 0.768618 0.047393 O\n0.505345 0.923973 0.257147 O\n0.713768 0.268618 0.952607 O\n0.950186 0.848124 0.208090 O\n0.879254 0.190833 0.138751 O\n0.549814 0.848124 0.708090 O\n0.379254 0.690833 0.361249 O\n0.366906 0.143114 0.801185 O\n0.133094 0.143114 0.301185 O\n0.641799 0.739421 0.878593 O\n0.535872 0.556542 0.526252 O\n0.213768 0.768618 0.547393 O\n0.141799 0.239421 0.621407 O\n0.435154 0.503088 0.988452 O\n0.005345 0.423973 0.242853 O\n0.120746 0.690833 0.861249 O\n0.464128 0.056542 0.473748 O\n",
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"elements": [
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"formula_full": "Sr16 V8 O32",
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"spacegroup": 33
},
{
"id": "mp-972529",
"created_at": "2022-09-04T14:43:09.786761Z",
"structure_string": "Sm1 P3\n1.0\n-1.975920 1.975920 4.806026\n1.975920 -1.975920 4.806026\n1.975920 1.975920 -4.806026\nSm P\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
"nsites": 4,
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"elements": [
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"spacegroup": 139
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{
"id": "mp-1218476",
"created_at": "2022-09-04T14:43:09.787843Z",
"structure_string": "Sr1 Ca3 Ti4 O12\n1.0\n7.762198 0.000000 0.000000\n0.000000 5.468838 0.000000\n0.000000 0.012084 5.508677\nSr Ca Ti O\n1 3 4 12\ndirect\n0.500000 0.495384 0.522790 Sr\n0.500000 0.005007 0.034054 Ca\n0.000000 0.505693 0.463834 Ca\n0.000000 0.998468 0.970144 Ca\n0.247791 0.002323 0.502355 Ti\n0.752519 0.502102 0.998802 Ti\n0.752209 0.002323 0.502355 Ti\n0.247481 0.502102 0.998802 Ti\n0.285715 0.208470 0.789955 O\n0.726341 0.280024 0.281252 O\n0.788951 0.782744 0.215349 O\n0.212415 0.710814 0.711907 O\n0.211049 0.782744 0.215349 O\n0.787585 0.710814 0.711907 O\n0.714285 0.208470 0.789955 O\n0.273659 0.280024 0.281252 O\n0.500000 0.569397 0.996980 O\n0.500000 0.949290 0.480462 O\n0.000000 0.431060 0.009210 O\n0.000000 0.072750 0.523285 O\n",
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"formula_full": "Sr1 Ca3 Ti4 O12",
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{
"id": "mp-9227",
"created_at": "2022-09-04T14:43:09.792444Z",
"structure_string": "Ti6 Se8\n1.0\n4.970054 -8.608387 0.000000\n4.970054 8.608387 0.000000\n0.000000 0.000000 3.564323\nTi Se\n6 8\ndirect\n0.510750 0.640499 0.750000 Ti\n0.870252 0.510750 0.250000 Ti\n0.640499 0.129748 0.250000 Ti\n0.359501 0.870252 0.750000 Ti\n0.129748 0.489250 0.750000 Ti\n0.489250 0.359501 0.250000 Ti\n0.648569 0.949403 0.750000 Se\n0.699165 0.648569 0.250000 Se\n0.949403 0.300835 0.250000 Se\n0.050597 0.699165 0.750000 Se\n0.300835 0.351431 0.750000 Se\n0.351431 0.050597 0.250000 Se\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"elements": [
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"chemical_system": "Se-Ti",
"density": 5.002866368357432,
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"volume": 304.9930472351419,
"volume_molar": 13.119364723366811,
"formula_full": "Ti6 Se8",
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"formula_anonymous": "A3B4",
"energy": -96.10831572,
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"updated_at": "2021-11-28T01:36:03.372000Z",
"spacegroup": 176
},
{
"id": "mp-1096769",
"created_at": "2022-09-04T14:43:09.794464Z",
"structure_string": "Ni6 Cl8\n1.0\n1.752977 11.516355 0.000000\n-1.752977 11.516355 0.000000\n0.000000 0.399470 6.078533\nNi Cl\n6 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.625083 0.625083 0.125548 Ni\n0.252303 0.252303 0.251964 Ni\n0.500000 0.500000 0.500000 Ni\n0.747697 0.747697 0.748036 Ni\n0.374917 0.374917 0.874452 Ni\n0.812413 0.812413 0.063083 Cl\n0.440908 0.440908 0.165450 Cl\n0.061407 0.061407 0.320657 Cl\n0.692858 0.692858 0.408942 Cl\n0.307142 0.307142 0.591058 Cl\n0.938593 0.938593 0.679343 Cl\n0.559092 0.559092 0.834550 Cl\n0.187587 0.187587 0.936917 Cl\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cl-Ni",
"density": 4.301688206262111,
"density_atomic": 0.05704374100681389,
"volume": 245.4256988216761,
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"formula_full": "Ni6 Cl8",
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{
"id": "mp-1017563",
"created_at": "2022-09-04T14:43:09.797684Z",
"structure_string": "Ga1 Pt3 C1\n1.0\n4.206392 0.000000 0.000000\n0.000000 4.206392 0.000000\n0.000000 0.000000 4.206392\nGa Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 C\n",
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"density": 14.881146491395718,
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{
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"structure_string": "Zn2 Fe10 N8\n1.0\n8.325352 0.000000 0.000000\n0.000000 5.479225 0.000000\n0.000000 0.000000 4.473626\nZn Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.710736 Zn\n0.250000 0.750000 0.289264 Zn\n0.555150 0.492541 0.255422 Fe\n0.944850 0.492541 0.255422 Fe\n0.555150 0.007459 0.255422 Fe\n0.944850 0.007459 0.255422 Fe\n0.444850 0.507459 0.744578 Fe\n0.055150 0.507459 0.744578 Fe\n0.444850 0.992541 0.744578 Fe\n0.055150 0.992541 0.744578 Fe\n0.750000 0.750000 0.823521 Fe\n0.250000 0.250000 0.176479 Fe\n0.750000 0.003694 0.087058 N\n0.750000 0.496306 0.087058 N\n0.250000 0.996306 0.912942 N\n0.250000 0.503694 0.912942 N\n0.572171 0.750000 0.544013 N\n0.927829 0.750000 0.544013 N\n0.427829 0.250000 0.455987 N\n0.072171 0.250000 0.455987 N\n",
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"formula_full": "Zn2 Fe10 N8",
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{
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"structure_string": "La6 Te8\n1.0\n-4.843072 4.843072 4.843072\n4.843072 -4.843072 4.843072\n4.843072 4.843072 -4.843072\nLa Te\n6 8\ndirect\n0.875000 0.125000 0.750000 La\n0.375000 0.250000 0.625000 La\n0.125000 0.750000 0.875000 La\n0.750000 0.875000 0.125000 La\n0.250000 0.625000 0.375000 La\n0.625000 0.375000 0.250000 La\n0.652394 0.652394 0.652394 Te\n0.500000 0.000000 0.347606 Te\n0.000000 0.347606 0.500000 Te\n0.347606 0.500000 0.000000 Te\n0.000000 0.847606 0.500000 Te\n0.847606 0.500000 0.000000 Te\n0.152394 0.152394 0.152394 Te\n0.500000 0.000000 0.847606 Te\n",
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{
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"structure_string": "Gd1 Mg1 Au2\n1.0\n0.000000 3.503177 3.503177\n3.503177 0.000000 3.503177\n3.503177 3.503177 0.000000\nGd Mg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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{
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"elements": [
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],
"chemical_system": "Bi-Ge-O-Yb",
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"density_atomic": 0.0677134117093815,
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"formula_full": "Yb8 Ge8 Bi8 O40",
"formula_reduced": "YbGeBiO5",
"formula_anonymous": "ABCD5",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -396.05542932,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.0062457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.663000Z",
"spacegroup": 61
},
{
"id": "mp-754545",
"created_at": "2022-09-04T14:43:09.833565Z",
"structure_string": "Nd1 O1\n1.0\n0.000000 2.525817 2.525817\n2.525817 0.000000 2.525817\n2.525817 2.525817 0.000000\nNd O\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Nd-O",
"density": 8.25635173982916,
"density_atomic": 0.06205751117814071,
"volume": 32.22816967729903,
"volume_molar": 9.704128711692926,
"formula_full": "Nd1 O1",
"formula_reduced": "NdO",
"formula_anonymous": "AB",
"energy": -15.86277422,
"energy_per_atom": -7.93138711,
"energy_above_hull": null,
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"energy_uncorrected": -15.17577422,
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"total_magnetization": 0.0007877,
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"updated_at": "2021-11-28T01:36:03.135000Z",
"spacegroup": 225
}
]
}