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{
"id": "mp-760595",
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"structure_string": "Cu4 C4 O12\n1.0\n6.804157 0.000000 0.000000\n0.000000 6.217696 0.000000\n0.000000 4.949511 6.607855\nCu C O\n4 4 12\ndirect\n0.512989 0.737475 0.511954 Cu\n0.012989 0.262525 0.988046 Cu\n0.987011 0.737475 0.011954 Cu\n0.487011 0.262525 0.488046 Cu\n0.164680 0.739945 0.694374 C\n0.664680 0.260055 0.805626 C\n0.335320 0.739945 0.194374 C\n0.835320 0.260055 0.305626 C\n0.310036 0.891039 0.581825 O\n0.648612 0.497136 0.760642 O\n0.148612 0.502864 0.739358 O\n0.961611 0.164852 0.246717 O\n0.810036 0.108961 0.918175 O\n0.461611 0.835148 0.253283 O\n0.538389 0.164852 0.746717 O\n0.189964 0.891039 0.081825 O\n0.038389 0.835148 0.753283 O\n0.851388 0.497136 0.260642 O\n0.351388 0.502864 0.239358 O\n0.689964 0.108961 0.418175 O\n",
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{
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"structure_string": "Li8 Ti4 Ni6 O20\n1.0\n-6.527871 0.000000 0.000000\n3.206990 7.063727 0.000000\n-0.030903 -0.823546 -7.762117\nLi Ti Ni O\n8 4 6 20\ndirect\n0.190777 0.605236 0.401149 Li\n0.887744 0.195915 0.301941 Li\n0.751954 0.510059 0.247618 Li\n0.248046 0.489941 0.752382 Li\n0.112256 0.804085 0.698059 Li\n0.809223 0.394764 0.598851 Li\n0.681888 0.599670 0.913228 Li\n0.318112 0.400330 0.086772 Li\n0.643486 0.695562 0.544124 Ti\n0.356514 0.304438 0.455876 Ti\n0.172239 0.690744 0.050711 Ti\n0.827761 0.309256 0.949289 Ti\n0.045806 0.901504 0.344298 Ni\n0.954194 0.098496 0.655702 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.545354 0.902537 0.848796 Ni\n0.454646 0.097463 0.151204 Ni\n0.208064 0.041800 0.550890 O\n0.082796 0.325650 0.538978 O\n0.917204 0.674350 0.461022 O\n0.604501 0.241485 0.383050 O\n0.791936 0.958200 0.449110 O\n0.461432 0.530806 0.347437 O\n0.090466 0.223739 0.872633 O\n0.306416 0.848474 0.273747 O\n0.693584 0.151526 0.726253 O\n0.971300 0.542980 0.845654 O\n0.538568 0.469194 0.652563 O\n0.824697 0.861458 0.761190 O\n0.175303 0.138542 0.238810 O\n0.395499 0.758515 0.616950 O\n0.028700 0.457020 0.154346 O\n0.742234 0.067860 0.061040 O\n0.909534 0.776261 0.127367 O\n0.587219 0.346115 0.033503 O\n0.412781 0.653885 0.966497 O\n0.257766 0.932140 0.938960 O\n",
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{
"id": "mp-769454",
"created_at": "2022-09-04T14:39:09.483088Z",
"structure_string": "Li9 Ni10 O20\n1.0\n6.425240 0.000000 0.000000\n0.157582 7.584909 0.000000\n0.162597 2.889358 7.014994\nLi Ni O\n9 10 20\ndirect\n0.692614 0.309958 0.809106 Li\n0.205214 0.790205 0.805887 Li\n0.401330 0.596003 0.608946 Li\n0.895295 0.104013 0.600229 Li\n0.104705 0.895987 0.399771 Li\n0.598670 0.403997 0.391054 Li\n0.307386 0.690042 0.190894 Li\n0.794786 0.209795 0.194113 Li\n0.000000 0.000000 0.000000 Li\n0.598368 0.899944 0.899639 Ni\n0.102320 0.400742 0.898795 Ni\n0.799755 0.699523 0.700985 Ni\n0.000000 0.500000 0.500000 Ni\n0.297982 0.197432 0.699805 Ni\n0.702018 0.802568 0.300195 Ni\n0.500000 0.000000 0.500000 Ni\n0.897680 0.599258 0.101205 Ni\n0.200245 0.300477 0.299015 Ni\n0.401632 0.100056 0.100361 Ni\n0.320709 0.951757 0.955100 O\n0.876438 0.846821 0.842350 O\n0.825733 0.455648 0.952113 O\n0.513792 0.779693 0.727884 O\n0.379070 0.339265 0.842651 O\n0.083816 0.644815 0.644284 O\n0.578819 0.146084 0.640588 O\n0.778442 0.948820 0.445639 O\n0.018503 0.251841 0.755741 O\n0.721021 0.555076 0.558279 O\n0.278979 0.444924 0.441721 O\n0.916184 0.355185 0.355716 O\n0.421181 0.853916 0.359412 O\n0.221558 0.051180 0.554361 O\n0.981497 0.748159 0.244259 O\n0.620930 0.660735 0.157349 O\n0.486208 0.220307 0.272116 O\n0.123562 0.153179 0.157650 O\n0.679291 0.048243 0.044900 O\n0.174267 0.544352 0.047887 O\n",
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{
"id": "mp-28279",
"created_at": "2022-09-04T14:39:10.507669Z",
"structure_string": "Gd8 N4 Cl12\n1.0\n6.172033 0.000000 0.000000\n0.000000 6.775078 0.000000\n0.000000 0.000000 13.152266\nGd N Cl\n8 4 12\ndirect\n0.992407 0.327636 0.408174 Gd\n0.492407 0.172364 0.091826 Gd\n0.507593 0.327636 0.591826 Gd\n0.007593 0.172364 0.908174 Gd\n0.007593 0.672364 0.591826 Gd\n0.507593 0.827636 0.908174 Gd\n0.492407 0.672364 0.408174 Gd\n0.992407 0.827636 0.091826 Gd\n0.750000 0.509991 0.500000 N\n0.250000 0.990009 0.000000 N\n0.250000 0.490009 0.500000 N\n0.750000 0.009991 0.000000 N\n0.110768 0.134794 0.220571 Cl\n0.610768 0.365206 0.279429 Cl\n0.389232 0.134794 0.779429 Cl\n0.889232 0.365206 0.720571 Cl\n0.750000 0.502617 0.000000 Cl\n0.250000 0.997383 0.500000 Cl\n0.250000 0.497383 0.000000 Cl\n0.750000 0.002617 0.500000 Cl\n0.110768 0.634794 0.279429 Cl\n0.610768 0.865206 0.220571 Cl\n0.389232 0.634794 0.720571 Cl\n0.889232 0.865206 0.779429 Cl\n",
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{
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"created_at": "2022-09-04T14:39:08.933389Z",
"structure_string": "Mg2 Cr8 O18\n1.0\n4.890262 0.000000 0.000000\n0.000000 8.327402 0.000000\n0.000000 0.000000 8.327402\nMg Cr O\n2 8 18\ndirect\n0.120149 0.250000 0.250000 Mg\n0.879852 0.750000 0.749999 Mg\n0.615839 0.534591 0.340913 Cr\n0.384161 0.840912 0.465410 Cr\n0.615839 0.340912 0.965410 Cr\n0.384161 0.034590 0.840912 Cr\n0.615839 0.965410 0.159087 Cr\n0.615839 0.159088 0.534591 Cr\n0.384161 0.465410 0.659087 Cr\n0.384161 0.659087 0.034590 Cr\n0.499999 0.750000 0.250000 O\n0.499999 0.250001 0.750000 O\n0.058586 0.684678 0.971220 O\n0.058586 0.528781 0.684677 O\n0.058586 0.971220 0.815323 O\n0.058586 0.815323 0.528780 O\n0.941415 0.315323 0.028780 O\n0.941415 0.471219 0.315323 O\n0.941415 0.028780 0.184677 O\n0.941415 0.184677 0.471219 O\n0.452490 0.042937 0.354841 O\n0.452490 0.145158 0.042938 O\n0.452490 0.354841 0.457063 O\n0.452490 0.457063 0.145159 O\n0.547509 0.542937 0.854841 O\n0.547509 0.854841 0.957063 O\n0.547509 0.645159 0.542937 O\n0.547509 0.957062 0.645159 O\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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"created_at": "2022-09-04T14:39:11.082924Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.004780 4.008045 -0.000161\n-4.027443 4.030887 0.000867\n-0.001014 0.000688 7.914868\nSr V Mo O\n4 2 2 12\ndirect\n0.500077 0.997167 0.230450 Sr\n0.999668 0.502693 0.230407 Sr\n0.500090 0.003017 0.769574 Sr\n0.000146 0.497185 0.769589 Sr\n0.499899 0.500095 0.999902 V\n0.999975 0.000023 0.000082 V\n0.000034 0.999941 0.500095 Mo\n0.499980 0.499974 0.499909 Mo\n0.990428 0.046781 0.238408 O\n0.509956 0.453120 0.238013 O\n0.009659 0.953170 0.761757 O\n0.490004 0.546950 0.761818 O\n0.249886 0.249986 0.982813 O\n0.750107 0.750069 0.017195 O\n0.250001 0.750092 0.025170 O\n0.750027 0.249939 0.974869 O\n0.251034 0.248950 0.527542 O\n0.749044 0.750941 0.472465 O\n0.249008 0.748675 0.457372 O\n0.750977 0.251234 0.542568 O\n",
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"nelements": 4,
"elements": [
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"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr-V",
"density": 5.434174156524356,
"density_atomic": 0.07826826284225845,
"volume": 255.53141559188458,
"volume_molar": 7.6942307664819385,
"formula_full": "Sr4 V2 Mo2 O12",
"formula_reduced": "Sr2VMoO6",
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"updated_at": "2021-11-28T01:34:33.842000Z",
"spacegroup": 13
},
{
"id": "mp-1229016",
"created_at": "2022-09-04T14:39:11.098076Z",
"structure_string": "Ba10 Zn4 Cu1 W5 O30\n1.0\n2.916423 9.673713 0.000000\n-2.916423 9.673713 0.000000\n0.000000 7.032237 12.439593\nBa Zn Cu W O\n10 4 1 5 30\ndirect\n0.399997 0.399997 0.650026 Ba\n0.999995 0.999995 0.249601 Ba\n0.599688 0.599688 0.850464 Ba\n0.200019 0.200019 0.449987 Ba\n0.800307 0.800307 0.049914 Ba\n0.600003 0.600003 0.349974 Ba\n0.199693 0.199693 0.950086 Ba\n0.799981 0.799981 0.550013 Ba\n0.400312 0.400312 0.149536 Ba\n0.000005 0.000005 0.750399 Ba\n0.599970 0.599970 0.600039 Zn\n0.200034 0.200034 0.200047 Zn\n0.799966 0.799966 0.799953 Zn\n0.400030 0.400030 0.399961 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 W\n0.599869 0.599869 0.099850 W\n0.199826 0.199826 0.700263 W\n0.800174 0.800174 0.299737 W\n0.400131 0.400131 0.900150 W\n0.904836 0.904836 0.642757 O\n0.504818 0.504818 0.242797 O\n0.104759 0.104759 0.842855 O\n0.704929 0.704929 0.442604 O\n0.304805 0.304805 0.042775 O\n0.190402 0.714370 0.452429 O\n0.790419 0.314328 0.052370 O\n0.390432 0.914392 0.652379 O\n0.990413 0.514327 0.252388 O\n0.590495 0.114434 0.852438 O\n0.285630 0.809598 0.547571 O\n0.885566 0.409505 0.147562 O\n0.485673 0.009587 0.747612 O\n0.085608 0.609568 0.347621 O\n0.685672 0.209581 0.947630 O\n0.095164 0.095164 0.357243 O\n0.695195 0.695195 0.957225 O\n0.295071 0.295071 0.557396 O\n0.895241 0.895241 0.157145 O\n0.495182 0.495182 0.757203 O\n0.809598 0.285630 0.547571 O\n0.409505 0.885566 0.147562 O\n0.009587 0.485673 0.747612 O\n0.609568 0.085608 0.347621 O\n0.209581 0.685672 0.947630 O\n0.714370 0.190402 0.452429 O\n0.314328 0.790419 0.052370 O\n0.914392 0.390432 0.652379 O\n0.514327 0.990413 0.252388 O\n0.114434 0.590495 0.852438 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Zn",
"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Zn",
"density": 7.328233854850629,
"density_atomic": 0.07123445799497109,
"volume": 701.9074954361249,
"volume_molar": 8.453971476030805,
"formula_full": "Ba10 Zn4 Cu1 W5 O30",
"formula_reduced": "Ba10Zn4Cu(WO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -371.92222321,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.396000Z",
"spacegroup": 12
},
{
"id": "mp-26918",
"created_at": "2022-09-04T14:39:13.681421Z",
"structure_string": "Cr4 P4 O16\n1.0\n6.287661 0.000000 0.000000\n-0.837489 6.293475 0.000000\n-3.129186 -0.758008 8.360285\nCr P O\n4 4 16\ndirect\n0.821932 0.949822 0.709381 Cr\n0.699527 0.179491 0.013406 Cr\n0.300473 0.820509 0.986594 Cr\n0.178068 0.050178 0.290619 Cr\n0.377820 0.896665 0.659796 P\n0.824385 0.713352 0.036213 P\n0.175615 0.286648 0.963787 P\n0.622180 0.103335 0.340204 P\n0.790220 0.177634 0.251797 O\n0.277924 0.517601 0.014913 O\n0.469548 0.266236 0.359984 O\n0.953066 0.804169 0.921726 O\n0.582744 0.087117 0.764662 O\n0.722076 0.482399 0.985087 O\n0.530452 0.733764 0.640016 O\n0.046934 0.195831 0.078274 O\n0.372759 0.145416 0.992729 O\n0.627241 0.854584 0.007271 O\n0.984417 0.764439 0.209128 O\n0.209780 0.822366 0.748203 O\n0.417256 0.912883 0.235338 O\n0.015583 0.235561 0.790872 O\n0.768503 0.020970 0.493601 O\n0.231497 0.979030 0.506399 O\n",
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"elements": [
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"density": 2.950730668007031,
"density_atomic": 0.07254550847613332,
"volume": 330.8268217307449,
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"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -199.7182759,
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"updated_at": "2021-11-28T01:34:41.464000Z",
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}
]
}