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{
"id": "mp-759293",
"created_at": "2022-09-04T14:39:48.246129Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n5.137292 0.000000 0.000000\n0.000000 13.153287 0.000000\n0.000000 6.621762 11.515808\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.744041 0.340824 0.830310 Li\n0.743911 0.581244 0.591221 Li\n0.243911 0.418756 0.908779 Li\n0.719008 0.842663 0.329782 Li\n0.244041 0.659176 0.669690 Li\n0.264592 0.916209 0.169834 Li\n0.764592 0.083791 0.330166 Li\n0.780992 0.842663 0.829782 Li\n0.219008 0.157337 0.170218 Li\n0.235408 0.916209 0.669834 Li\n0.735408 0.083791 0.830166 Li\n0.755959 0.340824 0.330310 Li\n0.280992 0.157337 0.670218 Li\n0.756089 0.581244 0.091221 Li\n0.256089 0.418756 0.408779 Li\n0.255959 0.659176 0.169690 Li\n0.291435 0.424817 0.674491 Cr\n0.791435 0.575183 0.825509 Cr\n0.221578 0.929341 0.397970 Cr\n0.721578 0.070659 0.102030 Cr\n0.278422 0.929341 0.897970 Cr\n0.778422 0.070659 0.602030 Cr\n0.208565 0.424817 0.174491 Cr\n0.708565 0.575183 0.325509 Cr\n0.229961 0.167819 0.915994 P\n0.220337 0.667437 0.420898 P\n0.279663 0.667437 0.920898 P\n0.729961 0.832181 0.584006 P\n0.270039 0.167819 0.415994 P\n0.720337 0.332563 0.079102 P\n0.779663 0.332563 0.579102 P\n0.770039 0.832181 0.084006 P\n0.926958 0.163940 0.912440 O\n0.669674 0.392364 0.645406 O\n0.329373 0.296362 0.851189 O\n0.916972 0.664046 0.421317 O\n0.329529 0.604184 0.547148 O\n0.829529 0.395816 0.952852 O\n0.318073 0.796813 0.359765 O\n0.649673 0.897761 0.143736 O\n0.829373 0.703638 0.648811 O\n0.169674 0.607636 0.854594 O\n0.583028 0.664046 0.921317 O\n0.829792 0.890163 0.456308 O\n0.426958 0.836060 0.587560 O\n0.329792 0.109837 0.043692 O\n0.181927 0.796813 0.859765 O\n0.850327 0.897761 0.643736 O\n0.149673 0.102239 0.356264 O\n0.818073 0.203187 0.140235 O\n0.670208 0.890163 0.956308 O\n0.573042 0.163940 0.412440 O\n0.170208 0.109837 0.543692 O\n0.416972 0.335954 0.078683 O\n0.830326 0.392364 0.145406 O\n0.170627 0.296362 0.351189 O\n0.350327 0.102239 0.856264 O\n0.681927 0.203187 0.640235 O\n0.170471 0.604184 0.047148 O\n0.670471 0.395816 0.452852 O\n0.083028 0.335954 0.578683 O\n0.670627 0.703638 0.148811 O\n0.330326 0.607636 0.354594 O\n0.073042 0.836060 0.087560 O\n0.993382 0.482108 0.730647 F\n0.493382 0.517892 0.769353 F\n0.004479 0.988049 0.223138 F\n0.504479 0.011951 0.276862 F\n0.495521 0.988049 0.723138 F\n0.995521 0.011951 0.776862 F\n0.506618 0.482108 0.230647 F\n0.006618 0.517892 0.269353 F\n",
"nsites": 72,
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"O",
"F"
],
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"density": 3.070304211923668,
"density_atomic": 0.0925272241260576,
"volume": 778.1493574464998,
"volume_molar": 6.508506892842188,
"formula_full": "Li16 Cr8 P8 O32 F8",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -517.4465545,
"energy_per_atom": -7.186757701388889,
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"updated_at": "2021-11-28T01:34:38.144000Z",
"spacegroup": 14
},
{
"id": "mp-1043445",
"created_at": "2022-09-04T14:39:59.886113Z",
"structure_string": "Mn4 Zn4 Ge8 O24\n1.0\n5.405974 0.062601 1.281954\n1.541682 6.817422 0.575998\n-5.205013 -0.479845 12.744034\nMn Zn Ge O\n4 4 8 24\ndirect\n0.301637 0.897607 0.551539 Mn\n0.198328 0.102432 0.948598 Mn\n0.800852 0.897723 0.051203 Mn\n0.699202 0.101833 0.448890 Mn\n0.133029 0.234436 0.382741 Zn\n0.632331 0.234696 0.882651 Zn\n0.366820 0.765610 0.117253 Zn\n0.867641 0.765200 0.617314 Zn\n0.839252 0.390312 0.109299 Ge\n0.339690 0.390219 0.609324 Ge\n0.075014 0.781220 0.304959 Ge\n0.575050 0.781209 0.805027 Ge\n0.660687 0.609695 0.390707 Ge\n0.160507 0.609764 0.890624 Ge\n0.424871 0.218884 0.195011 Ge\n0.925076 0.218857 0.695029 Ge\n0.698480 0.314514 0.204661 O\n0.198678 0.314585 0.704724 O\n0.349124 0.590385 0.342650 O\n0.848836 0.590296 0.842835 O\n0.801558 0.685449 0.295350 O\n0.301551 0.685376 0.795251 O\n0.150909 0.409733 0.157184 O\n0.651296 0.409795 0.657171 O\n0.418107 0.140648 0.313697 O\n0.917551 0.140681 0.813641 O\n0.825614 0.372293 0.429745 O\n0.324993 0.372346 0.929666 O\n0.081751 0.859399 0.186240 O\n0.582604 0.859330 0.686400 O\n0.674216 0.627674 0.070254 O\n0.175042 0.627677 0.570335 O\n0.865974 0.203200 0.017683 O\n0.366668 0.202954 0.517869 O\n0.050331 0.964253 0.398578 O\n0.549805 0.964428 0.898506 O\n0.633852 0.796789 0.482323 O\n0.133351 0.797041 0.982108 O\n0.449635 0.035805 0.101438 O\n0.950087 0.035652 0.601522 O\n",
"nsites": 40,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Mn-O-Zn",
"density": 4.670374804634699,
"density_atomic": 0.07777608137433478,
"volume": 514.296931565384,
"volume_molar": 7.742921285807075,
"formula_full": "Mn4 Zn4 Ge8 O24",
"formula_reduced": "MnZn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -279.39359459,
"energy_per_atom": -6.9848398647500005,
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"updated_at": "2021-11-28T01:34:44.691000Z",
"spacegroup": 15
},
{
"id": "mp-3926",
"created_at": "2022-09-04T14:39:43.633464Z",
"structure_string": "Nb2 Ag14 S12\n1.0\n7.453068 0.000000 0.000000\n0.000000 7.736051 0.000000\n0.000000 7.615291 10.969586\nNb Ag S\n2 14 12\ndirect\n0.244188 0.993349 0.503368 Nb\n0.755812 0.993349 0.003368 Nb\n0.879362 0.894227 0.410081 Ag\n0.120638 0.894227 0.910081 Ag\n0.957090 0.519542 0.151331 Ag\n0.042910 0.519542 0.651331 Ag\n0.600754 0.084614 0.194813 Ag\n0.399246 0.084614 0.694813 Ag\n0.783462 0.688886 0.281729 Ag\n0.216538 0.688886 0.781729 Ag\n0.680579 0.302330 0.732727 Ag\n0.319421 0.302330 0.232727 Ag\n0.486777 0.692269 0.990088 Ag\n0.513223 0.692269 0.490088 Ag\n0.585006 0.281148 0.454584 Ag\n0.414994 0.281148 0.954584 Ag\n0.214506 0.489298 0.012811 S\n0.785494 0.489298 0.512811 S\n0.267657 0.251748 0.784063 S\n0.732343 0.251748 0.284063 S\n0.498401 0.851191 0.631979 S\n0.501599 0.851191 0.131979 S\n0.977379 0.880924 0.614498 S\n0.022621 0.880924 0.114498 S\n0.245147 0.892213 0.367358 S\n0.754853 0.892213 0.867358 S\n0.242353 0.355261 0.398568 S\n0.757647 0.355261 0.898568 S\n",
"nsites": 28,
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"elements": [
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"Ag",
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],
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"density": 5.462907492829251,
"density_atomic": 0.04427039390483639,
"volume": 632.476866146454,
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"formula_full": "Nb2 Ag14 S12",
"formula_reduced": "NbAg7S6",
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"energy": -121.93892192,
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"updated_at": "2021-11-28T01:34:28.300000Z",
"spacegroup": 7
},
{
"id": "mp-756339",
"created_at": "2022-09-04T14:39:46.389185Z",
"structure_string": "Tm4 Te2 O12\n1.0\n4.945876 0.000000 0.000000\n0.000000 4.945876 0.000000\n0.000000 0.000000 9.963825\nTm Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334527 Tm\n0.500000 0.500000 0.665473 Tm\n0.000000 0.000000 0.165473 Tm\n0.000000 0.000000 0.834527 Tm\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.684259 0.684259 0.147928 O\n0.684259 0.684259 0.852072 O\n0.719147 0.719147 0.500000 O\n0.780853 0.219147 0.000000 O\n0.815741 0.184259 0.352072 O\n0.815741 0.184259 0.647928 O\n0.184259 0.815741 0.352072 O\n0.184259 0.815741 0.647928 O\n0.219147 0.780853 0.000000 O\n0.280853 0.280853 0.500000 O\n0.315741 0.315741 0.147928 O\n0.315741 0.315741 0.852072 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 7.650487395795261,
"density_atomic": 0.0738516097881357,
"volume": 243.7319924594482,
"volume_molar": 8.15437981281142,
"formula_full": "Tm4 Te2 O12",
"formula_reduced": "Tm2TeO6",
"formula_anonymous": "AB2C6",
"energy": -137.63112825,
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"updated_at": "2021-11-28T01:34:32.799000Z",
"spacegroup": 136
},
{
"id": "mp-559464",
"created_at": "2022-09-04T14:39:57.751738Z",
"structure_string": "K16 Fe16 O32\n1.0\n5.712023 0.000000 0.000000\n0.000000 11.433567 0.000000\n0.000000 0.000000 16.270394\nK Fe O\n16 16 32\ndirect\n0.191875 0.733438 0.815966 K\n0.752168 0.491364 0.561324 K\n0.808125 0.233438 0.684034 K\n0.247832 0.991364 0.938676 K\n0.252168 0.491364 0.938676 K\n0.308125 0.266562 0.315966 K\n0.191875 0.766562 0.315966 K\n0.252168 0.008636 0.438676 K\n0.308125 0.233438 0.815966 K\n0.247832 0.508636 0.438676 K\n0.752168 0.008636 0.061324 K\n0.691875 0.766562 0.184034 K\n0.808125 0.266562 0.184034 K\n0.691875 0.733438 0.684034 K\n0.747832 0.508636 0.061324 K\n0.747832 0.991364 0.561324 K\n0.253174 0.989587 0.689200 Fe\n0.211847 0.733753 0.564533 Fe\n0.746826 0.010413 0.310800 Fe\n0.788153 0.266247 0.435467 Fe\n0.746826 0.489587 0.810800 Fe\n0.753174 0.510413 0.310800 Fe\n0.753174 0.989587 0.810800 Fe\n0.711847 0.733753 0.935467 Fe\n0.288153 0.233753 0.564533 Fe\n0.253174 0.510413 0.189200 Fe\n0.211847 0.766247 0.064533 Fe\n0.788153 0.233753 0.935467 Fe\n0.711847 0.766247 0.435467 Fe\n0.288153 0.266247 0.064533 Fe\n0.246826 0.010413 0.189200 Fe\n0.246826 0.489587 0.689200 Fe\n0.163400 0.085287 0.597949 O\n0.336600 0.914713 0.097949 O\n0.073239 0.023216 0.785353 O\n0.793499 0.170612 0.339715 O\n0.904175 0.791998 0.022168 O\n0.706501 0.670612 0.339715 O\n0.663400 0.414713 0.402051 O\n0.426761 0.523216 0.785353 O\n0.595825 0.291998 0.022168 O\n0.426761 0.976784 0.285353 O\n0.573239 0.476784 0.214647 O\n0.926761 0.523216 0.714647 O\n0.926761 0.976784 0.214647 O\n0.293499 0.170612 0.160285 O\n0.793499 0.329388 0.839715 O\n0.206501 0.670612 0.160285 O\n0.073239 0.476784 0.285353 O\n0.095825 0.291998 0.477832 O\n0.595825 0.208002 0.522168 O\n0.336600 0.585287 0.597949 O\n0.663400 0.085287 0.902051 O\n0.206501 0.829388 0.660285 O\n0.836600 0.585287 0.902051 O\n0.904175 0.708002 0.522168 O\n0.706501 0.829388 0.839715 O\n0.836600 0.914713 0.402051 O\n0.573239 0.023216 0.714647 O\n0.404175 0.708002 0.977832 O\n0.293499 0.329388 0.660285 O\n0.404175 0.791998 0.477832 O\n0.095825 0.208002 0.977832 O\n0.163400 0.414713 0.097949 O\n",
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],
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"density": 3.1739859523967686,
"density_atomic": 0.060229632823788036,
"volume": 1062.5998698554715,
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"formula_full": "K16 Fe16 O32",
"formula_reduced": "KFeO2",
"formula_anonymous": "ABC2",
"energy": -422.79585261,
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"updated_at": "2021-11-28T01:34:43.915000Z",
"spacegroup": 61
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{
"id": "mp-600182",
"created_at": "2022-09-04T14:39:58.448124Z",
"structure_string": "Cd4 H32 C8 Br12 N4\n1.0\n14.023754 0.000000 0.000000\n0.000000 7.073921 0.000000\n0.000000 1.153184 9.063267\nCd H C Br N\n4 32 8 12 4\ndirect\n0.746122 0.022351 0.782792 Cd\n0.253878 0.977649 0.217208 Cd\n0.246122 0.477649 0.217208 Cd\n0.753878 0.522351 0.782792 Cd\n0.919341 0.025108 0.367039 H\n0.416687 0.719460 0.551700 H\n0.511737 0.662446 0.777797 H\n0.583313 0.280540 0.448300 H\n0.090840 0.463494 0.687790 H\n0.414527 0.590204 0.872963 H\n0.409160 0.963494 0.687790 H\n0.524412 0.055880 0.142704 H\n0.182951 0.123301 0.657944 H\n0.317049 0.623301 0.657944 H\n0.580659 0.525108 0.367039 H\n0.085473 0.090204 0.872963 H\n0.419341 0.474892 0.632961 H\n0.914527 0.909796 0.127037 H\n0.975588 0.555880 0.142704 H\n0.011737 0.837554 0.222203 H\n0.817049 0.876699 0.342056 H\n0.650052 0.106881 0.141117 H\n0.988263 0.162446 0.777797 H\n0.682951 0.376699 0.342056 H\n0.849948 0.606881 0.141117 H\n0.083313 0.219460 0.551700 H\n0.590840 0.036506 0.312210 H\n0.024412 0.444120 0.857296 H\n0.475588 0.944120 0.857296 H\n0.349948 0.893119 0.858883 H\n0.916687 0.780540 0.448300 H\n0.585473 0.409796 0.127037 H\n0.150052 0.393119 0.858883 H\n0.080659 0.974892 0.632961 H\n0.488263 0.337554 0.222203 H\n0.909160 0.536506 0.312210 H\n0.894730 0.881100 0.353587 C\n0.583157 0.115048 0.201669 C\n0.416843 0.884952 0.798331 C\n0.605270 0.381100 0.353587 C\n0.105270 0.118900 0.646413 C\n0.394730 0.618900 0.646413 C\n0.083157 0.384952 0.798331 C\n0.916843 0.615048 0.201669 C\n0.832151 0.219478 0.000141 Br\n0.839094 0.307297 0.583213 Br\n0.660906 0.807297 0.583213 Br\n0.332151 0.280522 0.999859 Br\n0.167849 0.780522 0.999859 Br\n0.595317 0.279855 0.789524 Br\n0.160906 0.692703 0.416787 Br\n0.404683 0.720145 0.210476 Br\n0.904683 0.779855 0.789524 Br\n0.339094 0.192703 0.416787 Br\n0.667849 0.719478 0.000141 Br\n0.095317 0.220145 0.210476 Br\n0.561523 0.319566 0.217983 N\n0.061523 0.180434 0.782017 N\n0.938477 0.819565 0.217983 N\n0.438477 0.680434 0.782017 N\n",
"nsites": 60,
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],
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"formula_full": "Cd4 H32 C8 Br12 N4",
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"updated_at": "2021-11-28T01:34:45.058000Z",
"spacegroup": 14
},
{
"id": "mp-1523257",
"created_at": "2022-09-04T14:39:46.530755Z",
"structure_string": "K1 Nd1 Zr1 Ti1 O6\n1.0\n0.000000 -4.044959 -4.044959\n4.044959 0.000000 -4.044959\n4.044959 -4.044959 0.000000\nK Nd Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757998 0.242002 0.242002 O\n0.242002 0.757998 0.757998 O\n0.757998 0.242002 0.757998 O\n0.242002 0.757998 0.242002 O\n0.757998 0.757998 0.242002 O\n0.242002 0.242002 0.757998 O\n",
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],
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