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{
"id": "mp-756013",
"created_at": "2022-09-04T14:48:29.070505Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
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"formula_full": "Pr2 Si2 O8",
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{
"id": "mp-767054",
"created_at": "2022-09-04T14:48:31.568496Z",
"structure_string": "Li8 Ti8 Mn8 Ni2 O36\n1.0\n2.936936 0.000000 0.000000\n0.000000 9.126085 0.000000\n0.000000 0.000000 25.301684\nLi Ti Mn Ni O\n8 8 8 2 36\ndirect\n0.500000 0.702758 0.000775 Li\n0.500000 0.706768 0.197444 Li\n0.500000 0.793232 0.697444 Li\n0.500000 0.797242 0.500775 Li\n0.500000 0.202758 0.499225 Li\n0.500000 0.206768 0.302556 Li\n0.500000 0.293232 0.802556 Li\n0.500000 0.297242 0.999225 Li\n0.500000 0.509474 0.104278 Ti\n0.000000 0.641543 0.804842 Ti\n0.000000 0.858457 0.304842 Ti\n0.500000 0.990526 0.604278 Ti\n0.500000 0.009474 0.395722 Ti\n0.000000 0.141543 0.695158 Ti\n0.000000 0.358457 0.195158 Ti\n0.500000 0.490526 0.895722 Ti\n0.500000 0.519872 0.315647 Mn\n0.000000 0.637555 0.586141 Mn\n0.000000 0.862445 0.086141 Mn\n0.500000 0.980128 0.815647 Mn\n0.500000 0.019872 0.184353 Mn\n0.000000 0.137555 0.913859 Mn\n0.000000 0.362445 0.413859 Mn\n0.500000 0.480128 0.684353 Mn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.498303 0.417009 O\n0.500000 0.501697 0.582991 O\n0.000000 0.532384 0.940120 O\n0.000000 0.555996 0.162841 O\n0.000000 0.611813 0.663031 O\n0.500000 0.611328 0.756678 O\n0.000000 0.657302 0.511732 O\n0.000000 0.643998 0.291148 O\n0.500000 0.674698 0.857282 O\n0.500000 0.720339 0.089778 O\n0.500000 0.779661 0.589778 O\n0.500000 0.825302 0.357282 O\n0.000000 0.856002 0.791148 O\n0.000000 0.842698 0.011732 O\n0.500000 0.888672 0.256678 O\n0.000000 0.888187 0.163031 O\n0.000000 0.944004 0.662841 O\n0.000000 0.967616 0.440120 O\n0.500000 0.998303 0.082991 O\n0.500000 0.001697 0.917009 O\n0.000000 0.032384 0.559880 O\n0.000000 0.055996 0.337159 O\n0.000000 0.111813 0.836969 O\n0.500000 0.111328 0.743322 O\n0.000000 0.157302 0.988268 O\n0.000000 0.143998 0.208852 O\n0.500000 0.174698 0.642718 O\n0.500000 0.220339 0.410222 O\n0.500000 0.279661 0.910222 O\n0.500000 0.325302 0.142718 O\n0.000000 0.356002 0.708852 O\n0.000000 0.342698 0.488268 O\n0.500000 0.388672 0.243322 O\n0.000000 0.388187 0.336969 O\n0.000000 0.444004 0.837159 O\n0.000000 0.467616 0.059880 O\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "Li-Mn-Ni-O-Ti",
"density": 3.847592451100552,
"density_atomic": 0.09142464231529504,
"volume": 678.1541434549054,
"volume_molar": 6.5869995304236655,
"formula_full": "Li8 Ti8 Mn8 Ni2 O36",
"formula_reduced": "Li4Ti4Mn4NiO18",
"formula_anonymous": "AB4C4D4E18",
"energy": -499.42620294,
"energy_per_atom": -8.055261337741936,
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"energy_uncorrected": -456.26820294,
"band_gap": 1.4788,
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"updated_at": "2021-11-28T01:39:57.936000Z",
"spacegroup": 55
},
{
"id": "mp-1344586",
"created_at": "2022-09-04T14:48:19.159031Z",
"structure_string": "Ca4 Ga4 Si2 H4 O16\n1.0\n7.795311 0.000000 0.000000\n-2.611299 7.374399 0.000000\n-2.567416 -3.700479 6.419472\nCa Ga Si H O\n4 4 2 4 16\ndirect\n0.012246 0.727170 0.988962 Ca\n0.269289 0.283404 0.719006 Ca\n0.708791 0.982358 0.015271 Ca\n0.006006 0.002807 0.275007 Ca\n0.501362 0.741691 0.738724 Ga\n0.500840 0.261371 0.257850 Ga\n0.750588 0.488600 0.758178 Ga\n0.750241 0.243612 0.509805 Ga\n0.247813 0.757785 0.486249 Si\n0.247005 0.512731 0.241079 Si\n0.674675 0.626115 0.352984 H\n0.378101 0.042684 0.958029 H\n0.956580 0.332685 0.008382 H\n0.963826 0.998274 0.660497 H\n0.988567 0.222605 0.008295 O\n0.281143 0.584970 0.413551 O\n0.269176 0.302399 0.283908 O\n0.269977 0.713587 0.696124 O\n0.426414 0.714070 0.007253 O\n0.427462 0.992140 0.286187 O\n0.236185 0.011912 0.987908 O\n0.743039 0.454029 0.006050 O\n0.776864 0.763587 0.230750 O\n0.542486 0.529841 0.723446 O\n0.544065 0.283333 0.466881 O\n0.724207 0.248938 0.749776 O\n0.741436 0.994605 0.543603 O\n0.014124 0.727118 0.539702 O\n0.013699 0.460885 0.271576 O\n0.991891 0.994692 0.773067 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"H",
"O"
],
"chemical_system": "Ca-Ga-H-O-Si",
"density": 3.3991087382465466,
"density_atomic": 0.08129463163724628,
"volume": 369.02805752126784,
"volume_molar": 7.407796355941506,
"formula_full": "Ca4 Ga4 Si2 H4 O16",
"formula_reduced": "Ca2Ga2Si(HO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -110.54130625,
"energy_per_atom": -3.6847102083333336,
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"updated_at": "2021-11-28T01:39:57.943000Z",
"spacegroup": 1
},
{
"id": "mp-1521713",
"created_at": "2022-09-04T14:48:30.882504Z",
"structure_string": "Na1 La1 Tb1 Co1 O6\n1.0\n-0.000000 -4.014211 -4.014211\n4.014211 -0.000000 -4.014211\n4.014211 -4.014211 0.000000\nNa La Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Co\n0.771197 0.228803 0.228803 O\n0.228803 0.771197 0.771197 O\n0.771197 0.228803 0.771197 O\n0.228803 0.771197 0.228803 O\n0.771197 0.771197 0.228803 O\n0.228803 0.228803 0.771197 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Co-La-Na-O-Tb",
"density": 6.1065719280735244,
"density_atomic": 0.07729820594875143,
"volume": 129.3691086003986,
"volume_molar": 7.790789819873269,
"formula_full": "Na1 La1 Tb1 Co1 O6",
"formula_reduced": "NaLaTbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -71.57633227000001,
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"updated_at": "2021-11-28T01:39:58.012000Z",
"spacegroup": 216
},
{
"id": "mp-1045822",
"created_at": "2022-09-04T14:48:14.800707Z",
"structure_string": "Ti10 Zn2 O14\n1.0\n1.485417 -4.921883 0.000000\n1.485417 4.921883 0.000000\n0.000000 0.000000 17.885867\nTi Zn O\n10 2 14\ndirect\n0.708832 0.291168 0.570899 Ti\n0.537781 0.462219 0.149225 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.462219 0.537781 0.850775 Ti\n0.291168 0.708832 0.429101 Ti\n0.291168 0.708832 0.070899 Ti\n0.708832 0.291168 0.929101 Ti\n0.462219 0.537781 0.649225 Ti\n0.537781 0.462219 0.350775 Ti\n0.209561 0.790439 0.750000 Zn\n0.790439 0.209561 0.250000 Zn\n0.357182 0.642818 0.955853 O\n0.642818 0.357182 0.044147 O\n0.642818 0.357182 0.455853 O\n0.357182 0.642818 0.544147 O\n0.818012 0.181988 0.827432 O\n0.181988 0.818012 0.172568 O\n0.181988 0.818012 0.327432 O\n0.818012 0.181988 0.672568 O\n0.089917 0.910083 0.885845 O\n0.910083 0.089917 0.114155 O\n0.910083 0.089917 0.385845 O\n0.089917 0.910083 0.614155 O\n0.554710 0.445290 0.750000 O\n0.445290 0.554710 0.250000 O\n",
"nsites": 26,
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"elements": [
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"Zn",
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],
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"density": 5.292055666051848,
"density_atomic": 0.0994154035305799,
"volume": 261.52888864955895,
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"formula_full": "Ti10 Zn2 O14",
"formula_reduced": "Ti5ZnO7",
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"energy": -221.8869962,
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"updated_at": "2021-11-28T01:39:58.038000Z",
"spacegroup": 63
},
{
"id": "mp-757129",
"created_at": "2022-09-04T14:48:31.154138Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.000000 5.446146 8.260205\n2.701006 0.000000 8.260205\n2.701006 5.446146 0.000000\nLi Fe C O\n4 2 4 12\ndirect\n0.792753 0.565553 0.122877 Li\n0.127123 0.731183 0.457247 Li\n0.684447 0.457247 0.731183 Li\n0.518817 0.122877 0.565553 Li\n0.328193 0.171807 0.171807 Fe\n0.078193 0.921807 0.921807 Fe\n0.311933 0.981934 0.620883 C\n0.629117 0.164750 0.938067 C\n0.268066 0.938067 0.164750 C\n0.085250 0.620883 0.981934 C\n0.459831 0.728425 0.536918 O\n0.055356 0.190095 0.864935 O\n0.427017 0.014702 0.454375 O\n0.795625 0.146095 0.822983 O\n0.385065 0.360386 0.194644 O\n0.713082 0.975175 0.790169 O\n0.521575 0.790169 0.975175 O\n0.059905 0.194644 0.360386 O\n0.235298 0.822983 0.146095 O\n0.103905 0.454375 0.014702 O\n0.889614 0.864935 0.190095 O\n0.274825 0.536918 0.728425 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.593064538079948,
"density_atomic": 0.0905288556989501,
"volume": 243.01643746785086,
"volume_molar": 6.652178151932436,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.33523125,
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"spacegroup": 43
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{
"id": "mp-777041",
"created_at": "2022-09-04T14:48:31.077344Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n2.906946 5.102386 0.032152\n-8.785190 5.140057 0.040311\n-0.008878 0.063584 9.689407\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.506505 0.170892 0.899135 Li\n0.007754 0.670636 0.897753 Li\n0.001785 0.998930 0.994128 Li\n0.502037 0.496548 0.994885 Li\n0.000415 0.996520 0.492544 Li\n0.499145 0.495794 0.493019 Li\n0.499143 0.833443 0.394268 Li\n0.999789 0.332120 0.392215 Li\n0.246310 0.582507 0.215680 Mn\n0.744646 0.915628 0.715250 Mn\n0.246019 0.414827 0.716715 Mn\n0.743149 0.087679 0.213957 Mn\n0.503226 0.668281 0.714707 Mn\n0.001331 0.168309 0.714087 Mn\n0.496110 0.328623 0.214939 Co\n0.000067 0.832101 0.214562 Co\n0.253874 0.087518 0.214402 Co\n0.752963 0.582643 0.214009 Co\n0.254451 0.914790 0.714170 Co\n0.755281 0.414079 0.715359 Co\n0.491788 0.164724 0.489186 Sn\n0.998191 0.662386 0.492218 Sn\n0.496463 0.836994 0.991975 Sn\n0.000408 0.335292 0.993236 Sn\n0.500106 0.338571 0.605717 O\n0.000681 0.838780 0.604977 O\n0.274069 0.241022 0.330241 O\n0.778558 0.741546 0.337881 O\n0.499717 0.167881 0.112250 O\n0.014334 0.662981 0.107537 O\n0.997241 0.008154 0.307091 O\n0.491327 0.494441 0.307154 O\n0.996416 0.999136 0.806377 O\n0.497867 0.498951 0.807458 O\n0.233345 0.075749 0.598077 O\n0.735288 0.574443 0.598558 O\n0.720800 0.242155 0.331999 O\n0.233998 0.732767 0.338817 O\n0.497551 0.017593 0.328566 O\n0.010338 0.514383 0.335061 O\n0.237304 0.924392 0.104952 O\n0.736558 0.419585 0.104274 O\n0.746320 0.068847 0.593257 O\n0.249200 0.568180 0.598246 O\n0.495056 0.986645 0.827534 O\n0.995848 0.485265 0.829701 O\n0.276554 0.763935 0.836371 O\n0.777750 0.262233 0.837651 O\n0.504660 0.833480 0.612236 O\n0.005128 0.333556 0.612719 O\n0.752221 0.928343 0.101794 O\n0.261616 0.422102 0.104154 O\n0.743431 0.772996 0.845356 O\n0.244224 0.271718 0.845598 O\n0.492821 0.660442 0.100218 O\n0.999122 0.158764 0.101455 O\n",
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"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
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"energy": -393.88655215,
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"spacegroup": 1
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{
"id": "mp-1027759",
"created_at": "2022-09-04T14:48:29.683920Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.655498 -2.867407 0.000000\n1.655498 2.867407 0.000000\n0.000000 0.000000 37.740178\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.418631 Te\n0.333333 0.666667 0.520480 Te\n0.000000 0.000000 0.093946 Mo\n0.333333 0.666667 0.281771 Mo\n0.000000 0.000000 0.469560 W\n0.333333 0.666667 0.657659 W\n0.000000 0.000000 0.702370 Se\n0.000000 0.000000 0.612936 Se\n0.000000 0.000000 0.322228 S\n0.333333 0.666667 0.053447 S\n0.333333 0.666667 0.134419 S\n0.000000 0.000000 0.241302 S\n",
"nsites": 12,
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"elements": [
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],
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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{
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