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{
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"results": [
{
"id": "mp-1185714",
"created_at": "2022-09-04T14:45:20.266504Z",
"structure_string": "Mg16 Al12 Tl1\n1.0\n7.630079 -4.428072 3.106890\n-0.084245 8.633586 3.000844\n-7.461034 -4.232092 2.968801\nMg Al Tl\n16 12 1\ndirect\n0.001253 0.001333 0.000000 Mg\n0.312995 0.603556 0.000000 Mg\n0.001534 0.345334 0.000000 Mg\n0.337327 0.004300 0.000000 Mg\n0.679829 0.683672 0.284295 Mg\n0.600348 0.999316 0.313085 Mg\n0.003932 0.604371 0.316851 Mg\n0.003357 0.996494 0.348594 Mg\n0.712200 0.394791 0.394252 Mg\n0.398784 0.716924 0.401225 Mg\n0.997558 0.315699 0.598776 Mg\n0.317947 0.000539 0.605748 Mg\n0.654763 0.647899 0.651406 Mg\n0.687081 0.287521 0.683149 Mg\n0.287264 0.686232 0.686916 Mg\n0.395536 0.399379 0.715706 Mg\n0.823856 0.645899 0.000000 Al\n0.633181 0.809045 0.000000 Al\n0.358325 0.367737 0.183826 Al\n0.187388 0.820386 0.186947 Al\n0.825580 0.178795 0.188141 Al\n0.180786 0.366495 0.368007 Al\n0.368220 0.185197 0.370125 Al\n0.998096 0.815074 0.629877 Al\n0.812782 0.998490 0.631995 Al\n0.637440 0.990654 0.811860 Al\n0.000441 0.633441 0.813053 Al\n0.174498 0.183911 0.816173 Al\n0.607699 0.317526 0.000000 Tl\n",
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],
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"formula_full": "Mg16 Al12 Tl1",
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"spacegroup": 8
},
{
"id": "mp-758258",
"created_at": "2022-09-04T14:45:20.270248Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n9.793099 0.000000 0.000000\n0.000000 7.320347 0.000000\n0.000000 4.499882 7.795775\nLi Mn C O\n4 4 8 24\ndirect\n0.402259 0.333415 0.157815 Li\n0.097741 0.333415 0.657815 Li\n0.902259 0.666585 0.342185 Li\n0.597741 0.666585 0.842185 Li\n0.136161 0.521946 0.932627 Mn\n0.636161 0.478054 0.567373 Mn\n0.363839 0.521946 0.432627 Mn\n0.863839 0.478054 0.067373 Mn\n0.391885 0.477488 0.772113 C\n0.891885 0.522512 0.727887 C\n0.013730 0.098191 0.140988 C\n0.513730 0.901809 0.359012 C\n0.486270 0.098191 0.640988 C\n0.986270 0.901809 0.859012 C\n0.108115 0.477488 0.272113 C\n0.608115 0.522512 0.227887 C\n0.347327 0.475781 0.906765 O\n0.023607 0.530434 0.743874 O\n0.806106 0.511222 0.841733 O\n0.306106 0.488778 0.658267 O\n0.523607 0.469566 0.756126 O\n0.847327 0.524219 0.593235 O\n0.523239 0.098139 0.286128 O\n0.117895 0.216273 0.053519 O\n0.898413 0.183158 0.153799 O\n0.398413 0.816842 0.346201 O\n0.617895 0.783727 0.446481 O\n0.976761 0.098139 0.786128 O\n0.023239 0.901861 0.213872 O\n0.382105 0.216273 0.553519 O\n0.601587 0.183158 0.653799 O\n0.101587 0.816842 0.846201 O\n0.882105 0.783727 0.946481 O\n0.476761 0.901861 0.713872 O\n0.152673 0.475781 0.406765 O\n0.476393 0.530434 0.243874 O\n0.693894 0.511222 0.341733 O\n0.193894 0.488778 0.158267 O\n0.976393 0.469566 0.256126 O\n0.652673 0.524219 0.093235 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.1618379981228757,
"density_atomic": 0.0715729441569568,
"volume": 558.8704009755627,
"volume_molar": 8.4139905531812,
"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -313.82239935,
"energy_per_atom": -7.84555998375,
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"band_gap": 0.9719,
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"is_magnetic": true,
"total_magnetization": 16.0,
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"updated_at": "2021-11-28T01:37:06.353000Z",
"spacegroup": 14
},
{
"id": "mp-1048385",
"created_at": "2022-09-04T14:45:20.252589Z",
"structure_string": "Y2 Mn6 Se4 Cl2 O16\n1.0\n6.540369 0.000000 0.000000\n0.000000 7.405612 0.000000\n0.000000 0.000000 9.832112\nY Mn Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.733889 0.000000 Y\n0.500000 0.266111 0.500000 Y\n0.250000 0.000000 0.750000 Mn\n0.250000 0.000000 0.250000 Mn\n0.750000 0.000000 0.750000 Mn\n0.500000 0.793583 0.500000 Mn\n0.000000 0.206417 0.000000 Mn\n0.750000 0.000000 0.250000 Mn\n0.500000 0.586058 0.813012 Se\n0.000000 0.413942 0.686988 Se\n0.500000 0.586058 0.186988 Se\n0.000000 0.413942 0.313012 Se\n0.000000 0.861046 0.500000 Cl\n0.500000 0.138954 0.000000 Cl\n0.000000 0.987303 0.866963 O\n0.000000 0.427648 0.864148 O\n0.500000 0.572352 0.364148 O\n0.293346 0.729308 0.841064 O\n0.206654 0.270692 0.341064 O\n0.793346 0.270692 0.341064 O\n0.500000 0.012697 0.633037 O\n0.706654 0.729308 0.841064 O\n0.706654 0.729308 0.158936 O\n0.793346 0.270692 0.658936 O\n0.000000 0.987303 0.133037 O\n0.500000 0.012697 0.366963 O\n0.206654 0.270692 0.658936 O\n0.293346 0.729308 0.158936 O\n0.500000 0.572352 0.635852 O\n0.000000 0.427648 0.135852 O\n",
"nsites": 30,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Se-Y",
"density": 4.010546124720022,
"density_atomic": 0.06299574724148506,
"volume": 476.2226231716778,
"volume_molar": 9.559598899454272,
"formula_full": "Y2 Mn6 Se4 Cl2 O16",
"formula_reduced": "YMn3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -225.89759878,
"energy_per_atom": -7.529919959333333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.309000Z",
"spacegroup": 59
},
{
"id": "mp-22608",
"created_at": "2022-09-04T14:45:20.306965Z",
"structure_string": "Ca4 V4 O12\n1.0\n0.000044 5.320108 -0.000016\n-0.000151 -0.000022 7.757975\n5.463469 0.000046 -0.000108\nCa V O\n4 4 12\ndirect\n0.005431 0.750009 0.954499 Ca\n0.494573 0.750010 0.454507 Ca\n0.505435 0.249992 0.545496 Ca\n0.994563 0.249995 0.045492 Ca\n0.500020 0.500004 0.999994 V\n0.999983 0.499996 0.500012 V\n0.999996 0.999996 0.500009 V\n0.499991 0.999998 0.999994 V\n0.925456 0.750008 0.519400 O\n0.574553 0.750007 0.019405 O\n0.074545 0.249992 0.480596 O\n0.425448 0.249993 0.980597 O\n0.784245 0.462454 0.799492 O\n0.715774 0.037606 0.299440 O\n0.284244 0.537546 0.700513 O\n0.215772 0.962405 0.200562 O\n0.215756 0.537543 0.200513 O\n0.284224 0.962399 0.700556 O\n0.715764 0.462457 0.299487 O\n0.784226 0.037597 0.799441 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.094886609271274,
"density_atomic": 0.08869368276770764,
"volume": 225.49520299411643,
"volume_molar": 6.789819265676713,
"formula_full": "Ca4 V4 O12",
"formula_reduced": "CaVO3",
"formula_anonymous": "ABC3",
"energy": -162.46043581000004,
"energy_per_atom": -8.123021790500001,
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"energy_uncorrected": -147.41643581,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:36:56.846000Z",
"spacegroup": 62
},
{
"id": "mp-1198197",
"created_at": "2022-09-04T14:45:20.333469Z",
"structure_string": "Mg4 H16 S8 O36\n1.0\n8.886967 0.000000 0.000000\n0.000000 5.166015 0.000000\n-5.721853 0.000000 15.837125\nMg H S O\n4 16 8 36\ndirect\n0.758127 0.747672 0.509852 Mg\n0.758127 0.752328 0.009852 Mg\n0.241873 0.252328 0.490148 Mg\n0.241873 0.247672 0.990148 Mg\n0.426426 0.717717 0.216036 H\n0.426426 0.782283 0.716036 H\n0.573574 0.282283 0.783964 H\n0.573574 0.217717 0.283964 H\n0.148227 0.418971 0.224105 H\n0.148227 0.081029 0.724105 H\n0.851773 0.581029 0.775895 H\n0.851773 0.918971 0.275895 H\n0.284918 0.701486 0.314027 H\n0.284918 0.798514 0.814027 H\n0.715082 0.298514 0.685973 H\n0.715082 0.201486 0.185973 H\n0.175601 0.840525 0.232541 H\n0.175601 0.659475 0.732541 H\n0.824399 0.159475 0.767459 H\n0.824399 0.340525 0.267459 H\n0.531651 0.243065 0.403095 S\n0.531651 0.256935 0.903095 S\n0.468349 0.756935 0.596905 S\n0.468349 0.743065 0.096905 S\n0.006457 0.753566 0.394258 S\n0.006457 0.746434 0.894258 S\n0.993543 0.246434 0.605742 S\n0.993543 0.253566 0.105742 S\n0.663797 0.425053 0.436029 O\n0.663797 0.074947 0.936029 O\n0.336203 0.574947 0.563971 O\n0.336203 0.925053 0.063971 O\n0.575854 0.975213 0.428840 O\n0.575854 0.524787 0.928840 O\n0.424146 0.024787 0.571160 O\n0.424146 0.475213 0.071160 O\n0.384533 0.325715 0.416481 O\n0.384533 0.174285 0.916481 O\n0.615467 0.674285 0.583519 O\n0.615467 0.825715 0.083519 O\n0.480309 0.250563 0.303175 O\n0.480309 0.249437 0.803175 O\n0.519691 0.749437 0.696825 O\n0.519691 0.750563 0.196825 O\n0.888931 0.825069 0.433024 O\n0.888931 0.674931 0.933024 O\n0.111069 0.174931 0.566976 O\n0.111069 0.325069 0.066976 O\n0.862244 0.058466 0.588913 O\n0.862244 0.441534 0.088913 O\n0.137756 0.941534 0.411087 O\n0.137756 0.558466 0.911087 O\n0.936958 0.513338 0.589972 O\n0.936958 0.986662 0.089972 O\n0.063042 0.486662 0.410028 O\n0.063042 0.013338 0.910028 O\n0.084009 0.252568 0.204698 O\n0.084009 0.247432 0.704698 O\n0.915991 0.747432 0.795302 O\n0.915991 0.752568 0.295302 O\n0.248481 0.807491 0.752380 O\n0.248481 0.692509 0.252380 O\n0.751519 0.192509 0.247620 O\n0.751519 0.307491 0.747620 O\n",
"nsites": 64,
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"density": 2.160148943169318,
"density_atomic": 0.08802264185794355,
"volume": 727.085652612963,
"volume_molar": 6.84158147595582,
"formula_full": "Mg4 H16 S8 O36",
"formula_reduced": "MgH4S2O9",
"formula_anonymous": "AB2C4D9",
"energy": -389.38800096,
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"updated_at": "2021-11-28T01:37:02.362000Z",
"spacegroup": 14
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{
"id": "mp-1036724",
"created_at": "2022-09-04T14:45:20.333909Z",
"structure_string": "Mg30 Ti1 Sn1 O32\n1.0\n8.615943 0.000000 0.000000\n0.000000 8.615943 0.000000\n0.000000 0.000000 8.611797\nMg Ti Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256001 0.000000 0.252842 Mg\n0.256001 0.000000 0.747158 Mg\n0.743999 0.000000 0.252842 Mg\n0.743999 0.000000 0.747158 Mg\n0.250852 0.500000 0.250507 Mg\n0.250852 0.500000 0.749493 Mg\n0.749148 0.500000 0.250507 Mg\n0.749148 0.500000 0.749493 Mg\n0.000000 0.256001 0.252842 Mg\n0.000000 0.256001 0.747158 Mg\n0.500000 0.250852 0.250507 Mg\n0.500000 0.250852 0.749493 Mg\n0.000000 0.743999 0.252842 Mg\n0.000000 0.743999 0.747158 Mg\n0.500000 0.749148 0.250507 Mg\n0.500000 0.749148 0.749493 Mg\n0.254102 0.254102 0.000000 Mg\n0.250721 0.250721 0.500000 Mg\n0.745898 0.254102 0.000000 Mg\n0.749279 0.250721 0.500000 Mg\n0.254102 0.745898 0.000000 Mg\n0.250721 0.749279 0.500000 Mg\n0.745898 0.745898 0.000000 Mg\n0.749279 0.749279 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.000000 0.271303 0.000000 O\n0.000000 0.257164 0.500000 O\n0.500000 0.253409 0.000000 O\n0.500000 0.251183 0.500000 O\n0.000000 0.728697 0.000000 O\n0.000000 0.742836 0.500000 O\n0.500000 0.746591 0.000000 O\n0.500000 0.748817 0.500000 O\n0.249252 0.249252 0.249763 O\n0.249252 0.249252 0.750237 O\n0.750748 0.249252 0.249763 O\n0.750748 0.249252 0.750237 O\n0.249252 0.750748 0.249763 O\n0.249252 0.750748 0.750237 O\n0.750748 0.750748 0.249763 O\n0.750748 0.750748 0.750237 O\n0.000000 0.000000 0.266720 O\n0.000000 0.000000 0.733280 O\n0.500000 0.000000 0.253124 O\n0.500000 0.000000 0.746876 O\n0.000000 0.500000 0.253124 O\n0.000000 0.500000 0.746876 O\n0.500000 0.500000 0.250719 O\n0.500000 0.500000 0.749281 O\n0.271303 0.000000 0.000000 O\n0.257164 0.000000 0.500000 O\n0.728697 0.000000 0.000000 O\n0.742836 0.000000 0.500000 O\n0.253409 0.500000 0.000000 O\n0.251183 0.500000 0.500000 O\n0.746591 0.500000 0.000000 O\n0.748817 0.500000 0.500000 O\n",
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"spacegroup": 123
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{
"id": "mp-1216951",
"created_at": "2022-09-04T14:45:20.388289Z",
"structure_string": "U1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.663455\n-4.323617 4.268179 2.331727\n-4.323617 -4.268179 -2.331727\nU Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.712340 0.787660 0.212340 Fe\n0.287660 0.212340 0.787660 Fe\n0.500000 0.775420 0.775420 Fe\n0.500000 0.224580 0.224580 Fe\n0.646439 0.353561 0.646439 Fe\n0.353561 0.646439 0.353561 Fe\n0.000000 0.356732 0.356732 Mo\n0.000000 0.643268 0.643268 Mo\n",
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{
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