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{
"id": "mp-29667",
"created_at": "2022-09-04T14:47:18.861455Z",
"structure_string": "Si16 Ni24\n1.0\n5.403495 -6.106975 0.000000\n5.403495 6.106975 0.000000\n0.000000 0.000000 6.917383\nSi Ni\n16 24\ndirect\n0.592425 0.592425 0.250000 Si\n0.407575 0.407575 0.750000 Si\n0.843851 0.843851 0.750000 Si\n0.156149 0.156149 0.250000 Si\n0.493605 0.190758 0.457995 Si\n0.506395 0.809242 0.957995 Si\n0.809242 0.506395 0.957995 Si\n0.190758 0.493605 0.457995 Si\n0.493605 0.190758 0.042005 Si\n0.506395 0.809242 0.542005 Si\n0.809242 0.506395 0.542005 Si\n0.190758 0.493605 0.042005 Si\n0.176074 0.937630 0.750000 Si\n0.823926 0.062370 0.250000 Si\n0.062370 0.823926 0.250000 Si\n0.937630 0.176074 0.750000 Si\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234945 0.234945 0.560912 Ni\n0.765055 0.765055 0.060912 Ni\n0.234945 0.234945 0.939088 Ni\n0.765055 0.765055 0.439088 Ni\n0.383337 0.383337 0.250000 Ni\n0.616663 0.616663 0.750000 Ni\n0.676405 0.314941 0.750000 Ni\n0.323595 0.685059 0.250000 Ni\n0.685059 0.323595 0.250000 Ni\n0.314941 0.676405 0.750000 Ni\n0.443615 0.049949 0.750000 Ni\n0.556385 0.950051 0.250000 Ni\n0.950051 0.556385 0.250000 Ni\n0.049949 0.443615 0.750000 Ni\n0.291114 0.946864 0.438558 Ni\n0.708886 0.053136 0.938558 Ni\n0.053136 0.708886 0.938558 Ni\n0.946864 0.291114 0.438558 Ni\n0.291114 0.946864 0.061442 Ni\n0.708886 0.053136 0.561442 Ni\n0.053136 0.708886 0.561442 Ni\n0.946864 0.291114 0.061442 Ni\n",
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"formula_full": "Si16 Ni24",
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"spacegroup": 63
},
{
"id": "mp-674341",
"created_at": "2022-09-04T14:43:54.198840Z",
"structure_string": "Sc6 Ta2 O14\n1.0\n3.579826 -6.872558 0.000000\n3.579826 6.872558 0.000000\n0.000000 0.000000 5.102931\nSc Ta O\n6 2 14\ndirect\n0.374255 0.625745 0.527630 Sc\n0.500000 0.000000 0.000000 Sc\n0.874255 0.125745 0.472370 Sc\n0.625745 0.374255 0.472370 Sc\n0.000000 0.500000 0.000000 Sc\n0.125745 0.874255 0.527630 Sc\n0.750000 0.750000 0.000000 Ta\n0.250000 0.250000 0.000000 Ta\n0.521538 0.478462 0.219747 O\n0.668962 0.923652 0.757860 O\n0.978462 0.021538 0.219747 O\n0.021538 0.978462 0.780253 O\n0.750000 0.250000 0.235973 O\n0.076348 0.331038 0.757860 O\n0.168962 0.423652 0.242140 O\n0.831038 0.576348 0.757860 O\n0.478462 0.521538 0.780253 O\n0.250000 0.750000 0.764027 O\n0.576348 0.831038 0.242140 O\n0.423652 0.168962 0.757860 O\n0.331038 0.076348 0.242140 O\n0.923652 0.668962 0.242140 O\n",
"nsites": 22,
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"elements": [
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"volume": 251.09035072942058,
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"formula_full": "Sc6 Ta2 O14",
"formula_reduced": "Sc3TaO7",
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"energy": -210.45127164,
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"updated_at": "2021-11-28T01:36:25.510000Z",
"spacegroup": 67
},
{
"id": "mp-1020059",
"created_at": "2022-09-04T14:40:17.174764Z",
"structure_string": "Li2 Ge4 N6\n1.0\n2.788112 -4.814222 0.000000\n2.788112 4.814222 0.000000\n0.000000 0.000000 5.101682\nLi Ge N\n2 4 6\ndirect\n0.658506 0.658506 0.488321 Li\n0.341494 0.341494 0.988321 Li\n0.329932 0.003286 0.492655 Ge\n0.003286 0.329932 0.492655 Ge\n0.670068 0.996714 0.992655 Ge\n0.996714 0.670068 0.992655 Ge\n0.335582 0.961441 0.861363 N\n0.961441 0.335582 0.861363 N\n0.664418 0.038559 0.361363 N\n0.038559 0.664418 0.361363 N\n0.701509 0.701509 0.891646 N\n0.298491 0.298491 0.391646 N\n",
"nsites": 12,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-Li-N",
"density": 4.710212633799929,
"density_atomic": 0.08761965464593036,
"volume": 136.9555729076063,
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"formula_full": "Li2 Ge4 N6",
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"energy": -78.44136675,
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"updated_at": "2021-11-28T01:34:53.212000Z",
"spacegroup": 36
},
{
"id": "mp-625996",
"created_at": "2022-09-04T14:46:15.131471Z",
"structure_string": "Na2 H2 O2\n1.0\n3.643134 0.000000 0.000000\n0.000000 3.380496 0.000000\n0.000000 0.998945 5.560175\nNa H O\n2 2 2\ndirect\n0.000000 0.083532 0.691016 Na\n0.500000 0.897812 0.265930 Na\n0.000000 0.454521 0.111116 H\n0.500000 0.476887 0.621759 H\n0.000000 0.380576 0.285267 O\n0.500000 0.649366 0.742239 O\n",
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"H",
"O"
],
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"density": 1.9398299712151303,
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"volume": 68.47689075440486,
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"formula_full": "Na2 H2 O2",
"formula_reduced": "NaHO",
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"energy": -28.21441859,
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"updated_at": "2021-11-28T01:37:25.198000Z",
"spacegroup": 6
},
{
"id": "mp-560083",
"created_at": "2022-09-04T14:42:21.129818Z",
"structure_string": "Ca8 Mn24 O48\n1.0\n11.422695 0.000000 0.000000\n0.000000 8.720042 0.000000\n0.000000 5.870172 9.166328\nCa Mn O\n8 24 48\ndirect\n0.166516 0.554137 0.251298 Ca\n0.666516 0.445863 0.248702 Ca\n0.833484 0.445863 0.748702 Ca\n0.333484 0.554137 0.751298 Ca\n0.165603 0.942109 0.257267 Ca\n0.665603 0.057891 0.242733 Ca\n0.834397 0.057891 0.742733 Ca\n0.334397 0.942109 0.757267 Ca\n0.381786 0.455985 0.443860 Mn\n0.881786 0.544015 0.056140 Mn\n0.618214 0.544015 0.556140 Mn\n0.118214 0.455985 0.943860 Mn\n0.881981 0.869814 0.072500 Mn\n0.381981 0.130186 0.427500 Mn\n0.118019 0.130186 0.927500 Mn\n0.618019 0.869814 0.572500 Mn\n0.904971 0.470577 0.418398 Mn\n0.404971 0.529423 0.081602 Mn\n0.095029 0.529423 0.581602 Mn\n0.595029 0.470577 0.918398 Mn\n0.403056 0.859806 0.090675 Mn\n0.903056 0.140194 0.409325 Mn\n0.596944 0.140194 0.909325 Mn\n0.096944 0.859806 0.590675 Mn\n0.395896 0.795590 0.431072 Mn\n0.895896 0.204410 0.068928 Mn\n0.604104 0.204410 0.568928 Mn\n0.104104 0.795590 0.931072 Mn\n0.903851 0.805933 0.416994 Mn\n0.403851 0.194067 0.083006 Mn\n0.096149 0.194067 0.583006 Mn\n0.596149 0.805933 0.916994 Mn\n0.850888 0.605239 0.210106 O\n0.350888 0.394761 0.289894 O\n0.149112 0.394761 0.789894 O\n0.649112 0.605239 0.710106 O\n0.334998 0.710957 0.306853 O\n0.834998 0.289043 0.193147 O\n0.665002 0.289043 0.693147 O\n0.165002 0.710957 0.806853 O\n0.521854 0.670609 0.112564 O\n0.021854 0.329391 0.387436 O\n0.478146 0.329391 0.887436 O\n0.978146 0.670609 0.612564 O\n0.023382 0.662406 0.382133 O\n0.523382 0.337594 0.117867 O\n0.976618 0.337594 0.617867 O\n0.476618 0.662406 0.882133 O\n0.301243 0.728077 0.032385 O\n0.801243 0.271923 0.467615 O\n0.698757 0.271923 0.967615 O\n0.198757 0.728077 0.532385 O\n0.804338 0.597156 0.477348 O\n0.304338 0.402844 0.022652 O\n0.195662 0.402844 0.522652 O\n0.695662 0.597156 0.977348 O\n0.578187 0.459459 0.428641 O\n0.078187 0.540541 0.071359 O\n0.421813 0.540541 0.571359 O\n0.921813 0.459459 0.928641 O\n0.088934 0.868515 0.076117 O\n0.588934 0.131485 0.423883 O\n0.911066 0.131485 0.923883 O\n0.411066 0.868515 0.576117 O\n0.849384 0.947547 0.208314 O\n0.349384 0.052453 0.291686 O\n0.150616 0.052453 0.791686 O\n0.650616 0.947547 0.708314 O\n0.511520 0.002583 0.126503 O\n0.011520 0.997417 0.373497 O\n0.488480 0.997417 0.873497 O\n0.988480 0.002583 0.626503 O\n0.296230 0.064581 0.039150 O\n0.796230 0.935419 0.460850 O\n0.703770 0.935419 0.960850 O\n0.203770 0.064581 0.539150 O\n0.583313 0.802629 0.433220 O\n0.083313 0.197371 0.066780 O\n0.416687 0.197371 0.566780 O\n0.916687 0.802629 0.933220 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.3778630649922246,
"density_atomic": 0.08762084475734203,
"volume": 913.0247513768297,
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"formula_full": "Ca8 Mn24 O48",
"formula_reduced": "CaMn3O6",
"formula_anonymous": "AB3C6",
"energy": -655.56982125,
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"updated_at": "2021-11-28T01:35:45.808000Z",
"spacegroup": 14
},
{
"id": "mp-1235362",
"created_at": "2022-09-04T14:43:02.162627Z",
"structure_string": "Li1 Ti4 O8\n1.0\n3.804773 0.000000 0.000000\n-1.902386 5.905872 -1.833260\n0.000000 -0.026895 6.611023\nLi Ti O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.197055 0.394109 0.286102 Ti\n0.898513 0.797028 0.296801 Ti\n0.802945 0.605891 0.713898 Ti\n0.101487 0.202972 0.703199 Ti\n0.940835 0.881669 0.628641 O\n0.360939 0.721877 0.280331 O\n0.882630 0.765260 0.993726 O\n0.059165 0.118331 0.371359 O\n0.266334 0.532667 0.659803 O\n0.117370 0.234740 0.006274 O\n0.733666 0.467333 0.340197 O\n0.639061 0.278123 0.719669 O\n",
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"formula_full": "Li1 Ti4 O8",
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"spacegroup": 12
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{
"id": "mp-1392236",
"created_at": "2022-09-04T14:42:07.497646Z",
"structure_string": "Mg2 V2 P2 O10\n1.0\n5.306659 0.000000 0.000000\n-1.062258 5.346935 0.000000\n-1.762739 -2.272304 6.435445\nMg V P O\n2 2 2 10\ndirect\n0.784149 0.634285 0.237251 Mg\n0.175453 0.325508 0.707247 Mg\n0.500335 0.004055 0.494352 V\n0.502062 0.996880 0.993106 V\n0.171038 0.353799 0.251828 P\n0.837839 0.659301 0.738694 P\n0.391238 0.342280 0.143883 O\n0.188371 0.180363 0.394516 O\n0.630969 0.664672 0.859233 O\n0.823659 0.850982 0.611200 O\n0.789868 0.370934 0.590275 O\n0.130352 0.709718 0.884936 O\n0.197697 0.644108 0.383359 O\n0.882100 0.278434 0.093261 O\n0.409642 0.098610 0.748194 O\n0.598506 0.907869 0.243165 O\n",
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"formula_full": "Mg2 V2 P2 O10",
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"spacegroup": 1
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{
"id": "mp-1176426",
"created_at": "2022-09-04T14:44:52.368394Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.736070 0.000000 0.000000\n-0.337211 6.908185 0.000000\n-0.249697 -0.695339 6.912219\nMn O F\n8 8 8\ndirect\n0.343081 0.868900 0.628057 Mn\n0.658189 0.624705 0.873617 Mn\n0.149321 0.867388 0.109725 Mn\n0.151536 0.388559 0.636403 Mn\n0.894099 0.128145 0.857759 Mn\n0.796246 0.631905 0.356587 Mn\n0.642452 0.119884 0.380295 Mn\n0.352904 0.342979 0.128548 Mn\n0.114034 0.929498 0.839629 O\n0.385231 0.601191 0.691221 O\n0.591725 0.853859 0.440871 O\n0.125523 0.328033 0.905703 O\n0.895618 0.183308 0.599079 O\n0.881169 0.680481 0.084459 O\n0.600751 0.386675 0.322508 O\n0.382605 0.077961 0.177434 O\n0.638302 0.923635 0.839333 F\n0.646141 0.326351 0.909132 F\n0.877548 0.594855 0.651079 F\n0.097852 0.832298 0.390190 F\n0.111569 0.432037 0.360968 F\n0.375612 0.150589 0.593854 F\n0.397734 0.630815 0.085300 F\n0.890755 0.095947 0.138246 F\n",
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{
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{
"id": "mp-756223",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n-0.542994 -5.035119 6.460782\n7.877690 -4.952615 -0.105730\n0.411786 5.095817 6.500834\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.688120 0.101516 0.581618 Li\n0.188213 0.101425 0.081564 Li\n0.811896 0.898517 0.918316 Li\n0.311941 0.898516 0.418322 Li\n0.745066 0.271936 0.287746 Li\n0.245204 0.271790 0.787691 Li\n0.754778 0.728224 0.212328 Li\n0.254904 0.728229 0.712426 Li\n0.309924 0.330509 0.435216 Fe\n0.690263 0.669215 0.564447 Fe\n0.810027 0.330279 0.935301 Fe\n0.189797 0.669422 0.064857 Fe\n0.544849 0.418589 0.698740 P\n0.045025 0.418487 0.198510 P\n0.954998 0.581469 0.801456 P\n0.455005 0.581482 0.301423 P\n0.025634 0.047741 0.744999 C\n0.525579 0.047820 0.245050 C\n0.474585 0.952109 0.754802 C\n0.974407 0.952343 0.255002 C\n0.873565 0.074359 0.867142 O\n0.373549 0.074390 0.367162 O\n0.626605 0.925518 0.632690 O\n0.126417 0.925705 0.132833 O\n0.860671 0.091206 0.356430 O\n0.360792 0.091008 0.856177 O\n0.639337 0.908987 0.143608 O\n0.139411 0.908904 0.643642 O\n0.049181 0.179344 0.734437 O\n0.549138 0.179432 0.234521 O\n0.450984 0.820564 0.765421 O\n0.950738 0.820795 0.265665 O\n0.458320 0.300075 0.609554 O\n0.958364 0.300084 0.109420 O\n0.041598 0.699915 0.890676 O\n0.541668 0.699906 0.390487 O\n0.670057 0.318335 0.770678 O\n0.170144 0.318425 0.270597 O\n0.829824 0.681630 0.729433 O\n0.329786 0.681616 0.229428 O\n0.100166 0.425620 0.656499 O\n0.600051 0.425631 0.156384 O\n0.399722 0.574503 0.843631 O\n0.899953 0.574281 0.343498 O\n0.658061 0.460762 0.551471 O\n0.158126 0.460818 0.051425 O\n0.841757 0.539286 0.948650 O\n0.341800 0.539283 0.448627 O\n",
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"formula_full": "Li8 Fe4 P4 C4 O28",
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{
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"structure_string": "Nb2 Cr2 N2\n1.0\n3.036771 0.000000 0.000000\n0.000000 3.036771 0.000000\n0.000000 0.000000 7.425130\nNb Cr N\n2 2 2\ndirect\n0.500000 0.000000 0.178067 Nb\n0.000000 0.500000 0.821933 Nb\n0.000000 0.500000 0.413753 Cr\n0.500000 0.000000 0.586247 Cr\n0.000000 0.500000 0.139020 N\n0.500000 0.000000 0.860980 N\n",
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{
"id": "mp-1200784",
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"structure_string": "Sn2 H12 Cl4 O22\n1.0\n3.633002 -6.292545 0.000000\n3.633002 6.292545 0.000000\n0.000000 0.000000 9.984168\nSn H Cl O\n2 12 4 22\ndirect\n0.000000 0.000000 0.523851 Sn\n0.000000 0.000000 0.023851 Sn\n0.819055 0.216877 0.661812 H\n0.783123 0.602178 0.661812 H\n0.397822 0.180945 0.661812 H\n0.180945 0.783123 0.161812 H\n0.216877 0.397822 0.161812 H\n0.602178 0.819055 0.161812 H\n0.048086 0.296648 0.724598 H\n0.703352 0.751439 0.724598 H\n0.248561 0.951914 0.724598 H\n0.951914 0.703352 0.224598 H\n0.296648 0.248561 0.224598 H\n0.751439 0.048086 0.224598 H\n0.666667 0.333333 0.407158 Cl\n0.333333 0.666667 0.907158 Cl\n0.333333 0.666667 0.479456 Cl\n0.666667 0.333333 0.979456 Cl\n0.922266 0.172258 0.685762 O\n0.827742 0.750008 0.685762 O\n0.249992 0.077734 0.685762 O\n0.077734 0.827742 0.185762 O\n0.172258 0.249992 0.185762 O\n0.750008 0.922266 0.185762 O\n0.159774 0.695386 0.529373 O\n0.304614 0.464388 0.529373 O\n0.535612 0.840226 0.529373 O\n0.840226 0.304614 0.029373 O\n0.695386 0.535612 0.029373 O\n0.464388 0.159774 0.029373 O\n0.333333 0.666667 0.333503 O\n0.666667 0.333333 0.833503 O\n0.743056 0.549778 0.360256 O\n0.450222 0.193278 0.360256 O\n0.806722 0.256944 0.360256 O\n0.256944 0.450222 0.860256 O\n0.549778 0.806722 0.860256 O\n0.193278 0.743056 0.860256 O\n0.666667 0.333333 0.555911 O\n0.333333 0.666667 0.055911 O\n",
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]
}