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{
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"results": [
{
"id": "mp-1069723",
"created_at": "2022-09-04T14:39:10.675409Z",
"structure_string": "U1 Cu2 As2\n1.0\n2.029916 -3.515919 0.000000\n2.029916 3.515919 0.000000\n0.000000 0.000000 6.561595\nU Cu As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.364142 Cu\n0.333333 0.666667 0.635858 Cu\n0.666667 0.333333 0.745527 As\n0.333333 0.666667 0.254473 As\n",
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"Cu",
"As"
],
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"volume": 93.66047254893111,
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"formula_full": "U1 Cu2 As2",
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"updated_at": "2021-11-28T01:34:27.862000Z",
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},
{
"id": "mp-1100811",
"created_at": "2022-09-04T14:39:10.679229Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.805738 -0.340719 3.052790\n3.121093 6.040957 4.552230\n2.054781 -0.449507 9.236037\nZr Cr F\n4 4 6\ndirect\n0.564476 0.389267 0.110733 Zr\n0.390391 0.670104 0.342387 Zr\n0.415374 0.157613 0.829896 Zr\n0.578944 0.851124 0.648876 Zr\n0.931796 0.930278 0.043073 Cr\n0.121906 0.513923 0.986077 Cr\n0.014681 0.150259 0.349741 Cr\n0.878497 0.456927 0.569722 Cr\n0.496655 0.097633 0.402367 F\n0.234059 0.379226 0.626887 F\n0.246285 0.873113 0.120774 F\n0.864094 0.969569 0.840720 F\n0.484673 0.659280 0.530431 F\n0.778168 0.657683 0.842317 F\n",
"nsites": 14,
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.704850174668051,
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"volume": 242.4255367642219,
"volume_molar": 10.428005044376423,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
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"updated_at": "2021-11-28T01:34:31.658000Z",
"spacegroup": 8
},
{
"id": "mp-1221875",
"created_at": "2022-09-04T14:39:10.702203Z",
"structure_string": "Mn1 Fe3 Bi4 O12\n1.0\n5.682612 0.000000 0.000000\n-2.763412 -4.978914 0.000000\n-2.781402 1.287414 -9.195595\nMn Fe Bi O\n1 3 4 12\ndirect\n0.343300 0.169016 0.391363 Mn\n0.835795 0.922455 0.638087 Fe\n0.835669 0.412119 0.138747 Fe\n0.333744 0.663761 0.888604 Fe\n0.497667 0.745347 0.251195 Bi\n0.496795 0.248243 0.751252 Bi\n0.996211 0.991996 0.999954 Bi\n0.002272 0.506257 0.497247 Bi\n0.633647 0.239232 0.285368 O\n0.641950 0.751164 0.783560 O\n0.651277 0.618093 0.481480 O\n0.638338 0.094601 0.983099 O\n0.637473 0.617131 0.055827 O\n0.618806 0.113075 0.554322 O\n0.128559 0.739514 0.303911 O\n0.134354 0.272127 0.804092 O\n0.139065 0.283673 0.232082 O\n0.146605 0.808279 0.731996 O\n0.131755 0.637351 0.029364 O\n0.136719 0.156563 0.528449 O\n",
"nsites": 20,
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"elements": [
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 7.98052086506173,
"density_atomic": 0.07687188510458397,
"volume": 260.17314357245255,
"volume_molar": 7.8339964628249925,
"formula_full": "Mn1 Fe3 Bi4 O12",
"formula_reduced": "MnFe3(BiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -143.03945457,
"energy_per_atom": -7.1519727285000005,
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"updated_at": "2021-11-28T01:34:28.329000Z",
"spacegroup": 1
},
{
"id": "mp-683949",
"created_at": "2022-09-04T14:39:10.703420Z",
"structure_string": "Al4 P12 N12 Cl36\n1.0\n11.028060 0.000000 0.000000\n0.000000 12.034365 0.000000\n0.000000 0.000000 12.320557\nAl P N Cl\n4 12 12 36\ndirect\n0.102140 0.845385 0.000000 Al\n0.602140 0.154615 0.500000 Al\n0.569969 0.596015 0.000000 Al\n0.069969 0.403985 0.500000 Al\n0.959416 0.341825 0.000000 P\n0.033246 0.967851 0.500000 P\n0.823367 0.026306 0.384016 P\n0.823367 0.026306 0.615984 P\n0.800759 0.481728 0.116283 P\n0.323367 0.973694 0.884016 P\n0.459416 0.658175 0.500000 P\n0.323367 0.973694 0.115984 P\n0.300759 0.518272 0.616283 P\n0.800759 0.481728 0.883717 P\n0.300759 0.518272 0.383717 P\n0.533246 0.032149 0.000000 P\n0.962651 0.997009 0.609317 N\n0.462651 0.002991 0.109317 N\n0.231687 0.485356 0.500000 N\n0.462651 0.002991 0.890683 N\n0.962651 0.997009 0.390683 N\n0.757168 0.065250 0.500000 N\n0.901537 0.388664 0.109380 N\n0.731687 0.514644 0.000000 N\n0.257168 0.934750 0.000000 N\n0.401537 0.611336 0.609380 N\n0.401537 0.611336 0.390620 N\n0.901537 0.388664 0.890620 N\n0.999579 0.890518 0.859766 Cl\n0.063548 0.302738 0.358148 Cl\n0.499579 0.109482 0.359766 Cl\n0.230469 0.102529 0.822467 Cl\n0.174767 0.566492 0.721419 Cl\n0.868991 0.620259 0.818578 Cl\n0.195022 0.040708 0.500000 Cl\n0.563548 0.697262 0.858148 Cl\n0.799292 0.146757 0.723379 Cl\n0.563548 0.697262 0.141852 Cl\n0.437410 0.466143 0.000000 Cl\n0.999579 0.890518 0.140234 Cl\n0.730469 0.897471 0.322467 Cl\n0.695022 0.959292 0.000000 Cl\n0.368991 0.379741 0.681422 Cl\n0.674767 0.433508 0.221419 Cl\n0.499579 0.109482 0.640234 Cl\n0.368991 0.379741 0.318578 Cl\n0.674767 0.433508 0.778581 Cl\n0.299292 0.853243 0.223379 Cl\n0.230469 0.102529 0.177533 Cl\n0.868991 0.620259 0.181422 Cl\n0.799292 0.146757 0.276621 Cl\n0.174767 0.566492 0.278581 Cl\n0.639044 0.632296 0.500000 Cl\n0.448963 0.824770 0.500000 Cl\n0.937410 0.533857 0.500000 Cl\n0.075638 0.804315 0.500000 Cl\n0.575638 0.195685 0.000000 Cl\n0.063548 0.302738 0.641852 Cl\n0.299292 0.853243 0.776621 Cl\n0.948963 0.175230 0.000000 Cl\n0.730469 0.897471 0.677533 Cl\n0.156355 0.675241 0.000000 Cl\n0.656355 0.324759 0.500000 Cl\n0.139044 0.367704 0.000000 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 1.9538960507131236,
"density_atomic": 0.039140586765468534,
"volume": 1635.131337797508,
"volume_molar": 15.385923558287034,
"formula_full": "Al4 P12 N12 Cl36",
"formula_reduced": "AlP3(NCl3)3",
"formula_anonymous": "AB3C3D9",
"energy": -324.49208905,
"energy_per_atom": -5.07018889140625,
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"updated_at": "2021-11-28T01:34:44.789000Z",
"spacegroup": 31
},
{
"id": "mp-569703",
"created_at": "2022-09-04T14:39:10.705579Z",
"structure_string": "Ce20 Mg19 Zn81\n1.0\n12.774257 0.000000 7.375220\n4.258085 12.043685 7.375220\n0.000000 0.000000 14.750441\nCe Mg Zn\n20 19 81\ndirect\n0.153485 0.153485 0.153485 Ce\n0.398032 0.398032 0.805904 Ce\n0.966554 0.966554 0.533446 Ce\n0.171960 0.171960 0.828040 Ce\n0.398032 0.398032 0.398032 Ce\n0.966554 0.533446 0.533446 Ce\n0.805904 0.398032 0.398032 Ce\n0.966554 0.533446 0.966554 Ce\n0.153485 0.153485 0.539545 Ce\n0.153485 0.539545 0.153485 Ce\n0.539545 0.153485 0.153485 Ce\n0.828040 0.171960 0.828040 Ce\n0.398032 0.805904 0.398032 Ce\n0.171960 0.828040 0.171960 Ce\n0.533446 0.966554 0.533446 Ce\n0.828040 0.171960 0.171960 Ce\n0.533446 0.966554 0.966554 Ce\n0.171960 0.828040 0.828040 Ce\n0.533446 0.533446 0.966554 Ce\n0.828040 0.828040 0.171960 Ce\n0.773669 0.440488 0.773669 Mg\n0.440488 0.773669 0.773669 Mg\n0.012173 0.440488 0.773669 Mg\n0.773669 0.012173 0.773669 Mg\n0.773669 0.773669 0.440488 Mg\n0.773669 0.012173 0.440488 Mg\n0.012173 0.773669 0.440488 Mg\n0.440488 0.012173 0.773669 Mg\n0.667849 0.332151 0.332151 Mg\n0.332151 0.332151 0.667849 Mg\n0.332151 0.667849 0.667849 Mg\n0.440488 0.773669 0.012173 Mg\n0.667849 0.332151 0.667849 Mg\n0.773669 0.773669 0.012173 Mg\n0.667849 0.667849 0.332151 Mg\n0.773669 0.440488 0.012173 Mg\n0.250000 0.250000 0.250000 Mg\n0.332151 0.667849 0.332151 Mg\n0.012173 0.773669 0.773669 Mg\n0.201928 0.383677 0.383677 Zn\n0.587125 0.886681 0.349141 Zn\n0.886681 0.349141 0.177053 Zn\n0.239290 0.920237 0.920237 Zn\n0.383677 0.383677 0.201928 Zn\n0.672544 0.672544 0.672544 Zn\n0.177053 0.349141 0.886681 Zn\n0.886681 0.177053 0.587125 Zn\n0.360984 0.546339 0.546339 Zn\n0.587125 0.886681 0.177053 Zn\n0.797125 0.797125 0.797125 Zn\n0.672544 0.672544 0.982368 Zn\n0.547685 0.732244 0.172386 Zn\n0.547685 0.547685 0.172386 Zn\n0.172386 0.547685 0.732244 Zn\n0.383677 0.201928 0.030719 Zn\n0.071438 0.785687 0.071438 Zn\n0.546339 0.546339 0.546339 Zn\n0.785687 0.071438 0.071438 Zn\n0.383677 0.201928 0.383677 Zn\n0.177053 0.349141 0.587125 Zn\n0.349141 0.587125 0.177053 Zn\n0.071438 0.071438 0.785687 Zn\n0.349141 0.886681 0.587125 Zn\n0.000692 0.704666 0.000692 Zn\n0.608625 0.797125 0.797125 Zn\n0.177053 0.587125 0.349141 Zn\n0.172386 0.732244 0.547685 Zn\n0.177053 0.886681 0.587125 Zn\n0.547685 0.547685 0.732244 Zn\n0.732244 0.547685 0.547685 Zn\n0.704666 0.293950 0.000692 Zn\n0.383677 0.383677 0.030719 Zn\n0.293950 0.704666 0.000692 Zn\n0.732244 0.547685 0.172386 Zn\n0.886681 0.177053 0.349141 Zn\n0.000000 0.000000 0.000000 Zn\n0.349141 0.587125 0.886681 Zn\n0.982368 0.672544 0.672544 Zn\n0.177053 0.587125 0.886681 Zn\n0.547685 0.172386 0.547685 Zn\n0.172386 0.547685 0.547685 Zn\n0.177053 0.886681 0.349141 Zn\n0.293950 0.000692 0.704666 Zn\n0.704666 0.000692 0.293950 Zn\n0.000692 0.000692 0.704666 Zn\n0.071438 0.071438 0.071438 Zn\n0.030719 0.201928 0.383677 Zn\n0.886681 0.349141 0.587125 Zn\n0.547685 0.172386 0.732244 Zn\n0.383677 0.030719 0.383677 Zn\n0.349141 0.177053 0.587125 Zn\n0.293950 0.000692 0.000692 Zn\n0.587125 0.349141 0.886681 Zn\n0.000692 0.000692 0.293950 Zn\n0.349141 0.886681 0.177053 Zn\n0.030719 0.383677 0.201928 Zn\n0.000692 0.704666 0.293950 Zn\n0.587125 0.177053 0.349141 Zn\n0.546339 0.360984 0.546339 Zn\n0.383677 0.030719 0.201928 Zn\n0.587125 0.349141 0.177053 Zn\n0.797125 0.797125 0.608625 Zn\n0.920237 0.239290 0.920237 Zn\n0.886681 0.587125 0.349141 Zn\n0.547685 0.732244 0.547685 Zn\n0.546339 0.546339 0.360984 Zn\n0.000692 0.293950 0.704666 Zn\n0.920237 0.920237 0.239290 Zn\n0.797125 0.608625 0.797125 Zn\n0.886681 0.587125 0.177053 Zn\n0.000692 0.293950 0.000692 Zn\n0.587125 0.177053 0.886681 Zn\n0.201928 0.030719 0.383677 Zn\n0.704666 0.000692 0.000692 Zn\n0.672544 0.982368 0.672544 Zn\n0.732244 0.172386 0.547685 Zn\n0.030719 0.383677 0.383677 Zn\n0.920237 0.920237 0.920237 Zn\n0.349141 0.177053 0.886681 Zn\n0.201928 0.383677 0.030719 Zn\n",
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"elements": [
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],
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"volume": 2269.3424768666046,
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"formula_full": "Ce20 Mg19 Zn81",
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"energy": -282.83031349,
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"updated_at": "2021-11-28T01:34:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-1197121",
"created_at": "2022-09-04T14:39:10.713100Z",
"structure_string": "Sb4 S4 O8 F28\n1.0\n5.218788 0.000000 0.000000\n0.000000 8.289378 0.000000\n-0.174976 0.000000 19.033436\nSb S O F\n4 4 8 28\ndirect\n0.898688 0.596338 0.863159 Sb\n0.101312 0.096338 0.636841 Sb\n0.101312 0.403662 0.136841 Sb\n0.898688 0.903662 0.363159 Sb\n0.486147 0.636178 0.622247 S\n0.513853 0.136178 0.877753 S\n0.513853 0.363822 0.377753 S\n0.486147 0.863822 0.122247 S\n0.450899 0.668104 0.549882 O\n0.549101 0.168104 0.950118 O\n0.549101 0.331896 0.450118 O\n0.450899 0.831896 0.049882 O\n0.387582 0.502039 0.659263 O\n0.612418 0.002039 0.840737 O\n0.612418 0.497961 0.340737 O\n0.387582 0.997961 0.159263 O\n0.099410 0.493255 0.793879 F\n0.900590 0.993255 0.706121 F\n0.900590 0.506745 0.206121 F\n0.099410 0.006745 0.293879 F\n0.618433 0.620608 0.924563 F\n0.381567 0.120608 0.575437 F\n0.381567 0.379392 0.075437 F\n0.618433 0.879392 0.424563 F\n0.039171 0.447826 0.928496 F\n0.960829 0.947826 0.571504 F\n0.960829 0.552174 0.071504 F\n0.039171 0.052174 0.428496 F\n0.598968 0.295143 0.835526 F\n0.401032 0.795143 0.664474 F\n0.401032 0.704857 0.164474 F\n0.598968 0.204857 0.335526 F\n0.675663 0.657404 0.788853 F\n0.324337 0.157404 0.711147 F\n0.324337 0.342596 0.211147 F\n0.675663 0.842596 0.288853 F\n0.088141 0.784386 0.880127 F\n0.911859 0.284386 0.619873 F\n0.911859 0.215614 0.119873 F\n0.088141 0.715614 0.380127 F\n0.778953 0.653764 0.640674 F\n0.221047 0.153764 0.859326 F\n0.221047 0.346236 0.359326 F\n0.778953 0.846236 0.140674 F\n",
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"elements": [
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"O",
"F"
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"formula_full": "Sb4 S4 O8 F28",
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"spacegroup": 14
},
{
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{
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{
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}