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{
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"results": [
{
"id": "mp-1048812",
"created_at": "2022-09-04T14:46:33.499134Z",
"structure_string": "Zn1 Ni4 O8\n1.0\n1.456948 6.779399 0.000000\n-1.456948 6.779399 0.000000\n0.000000 6.095279 6.947950\nZn Ni O\n1 4 8\ndirect\n0.651031 0.651031 0.819175 Zn\n0.364169 0.364169 0.442524 Ni\n0.854704 0.854704 0.794133 Ni\n0.160534 0.160534 0.160837 Ni\n0.650032 0.650032 0.505000 Ni\n0.142923 0.142923 0.379512 O\n0.545961 0.545961 0.233664 O\n0.469962 0.469962 0.717686 O\n0.867611 0.867611 0.570845 O\n0.840361 0.840361 0.331860 O\n0.204226 0.204226 0.913281 O\n0.170695 0.170695 0.642268 O\n0.782883 0.782883 0.058570 O\n",
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"volume": 137.25302556766434,
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"formula_full": "Zn1 Ni4 O8",
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"spacegroup": 8
},
{
"id": "mp-1227673",
"created_at": "2022-09-04T14:46:33.206150Z",
"structure_string": "Ca4 Al1 Zn43\n1.0\n3.432910 -7.551497 0.000000\n3.432910 7.551497 0.000000\n0.000000 0.000000 15.115774\nCa Al Zn\n4 1 43\ndirect\n0.500000 0.000000 0.249877 Ca\n0.000000 0.500000 0.750123 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Al\n0.639356 0.464658 0.208292 Zn\n0.139333 0.964373 0.707969 Zn\n0.344837 0.759214 0.913558 Zn\n0.845959 0.259798 0.413747 Zn\n0.964292 0.638890 0.958165 Zn\n0.464811 0.138755 0.458018 Zn\n0.345898 0.259773 0.336372 Zn\n0.845189 0.759859 0.836327 Zn\n0.759214 0.344837 0.086442 Zn\n0.259798 0.845959 0.586253 Zn\n0.964373 0.139333 0.292031 Zn\n0.464658 0.639356 0.791708 Zn\n0.759859 0.845189 0.163673 Zn\n0.259773 0.345898 0.663628 Zn\n0.638890 0.964292 0.041835 Zn\n0.138755 0.464811 0.541982 Zn\n0.361110 0.035708 0.041835 Zn\n0.861245 0.535189 0.541982 Zn\n0.654102 0.740227 0.336372 Zn\n0.154811 0.240141 0.836327 Zn\n0.035627 0.860667 0.292031 Zn\n0.535342 0.360644 0.791708 Zn\n0.655163 0.240786 0.913558 Zn\n0.154041 0.740202 0.413747 Zn\n0.240141 0.154811 0.163673 Zn\n0.740227 0.654102 0.663628 Zn\n0.035708 0.361110 0.958165 Zn\n0.535189 0.861245 0.458018 Zn\n0.240786 0.655163 0.086442 Zn\n0.740202 0.154041 0.586253 Zn\n0.360644 0.535342 0.208292 Zn\n0.860667 0.035627 0.707969 Zn\n0.251657 0.000664 0.874543 Zn\n0.749894 0.500122 0.375120 Zn\n0.999336 0.748343 0.125457 Zn\n0.499878 0.250106 0.624880 Zn\n0.748343 0.999336 0.874543 Zn\n0.250106 0.499878 0.375120 Zn\n0.000664 0.251657 0.125457 Zn\n0.500122 0.749894 0.624880 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.249281 Zn\n0.500000 0.000000 0.750719 Zn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Zn"
],
"chemical_system": "Al-Ca-Zn",
"density": 6.356194824856698,
"density_atomic": 0.06124707880165761,
"volume": 783.7108469359507,
"volume_molar": 9.832535490389812,
"formula_full": "Ca4 Al1 Zn43",
"formula_reduced": "Ca4AlZn43",
"formula_anonymous": "AB4C43",
"energy": -73.8004668,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:36.397000Z",
"spacegroup": 21
},
{
"id": "mp-1177466",
"created_at": "2022-09-04T14:46:33.250448Z",
"structure_string": "Li4 Co3 Sn5 O16\n1.0\n3.073795 5.322447 0.000000\n-3.073795 5.322447 0.000000\n0.000000 0.011380 9.887711\nLi Co Sn O\n4 3 5 16\ndirect\n0.669941 0.669941 0.891874 Li\n0.984477 0.984477 0.989172 Li\n0.991723 0.991723 0.496613 Li\n0.332194 0.332194 0.403013 Li\n0.830472 0.830472 0.213990 Co\n0.661875 0.171814 0.713542 Co\n0.171814 0.661875 0.713542 Co\n0.832830 0.339696 0.214895 Sn\n0.669846 0.669846 0.493338 Sn\n0.339696 0.832830 0.214895 Sn\n0.170261 0.170261 0.714410 Sn\n0.341221 0.341221 0.986400 Sn\n0.835392 0.323251 0.597587 O\n0.514786 0.514786 0.345046 O\n0.665008 0.665008 0.100645 O\n0.000300 0.000300 0.311624 O\n0.997317 0.997317 0.805466 O\n0.323251 0.835392 0.597587 O\n0.966482 0.510830 0.347579 O\n0.510830 0.966482 0.347579 O\n0.163068 0.163068 0.092128 O\n0.837072 0.837072 0.605771 O\n0.486104 0.038783 0.842556 O\n0.038783 0.486104 0.842556 O\n0.335952 0.335952 0.606193 O\n0.674878 0.169871 0.094670 O\n0.483588 0.483588 0.830535 O\n0.169871 0.674878 0.094670 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.410290034573177,
"density_atomic": 0.08654580584407559,
"volume": 323.5280985244499,
"volume_molar": 6.958327675462092,
"formula_full": "Li4 Co3 Sn5 O16",
"formula_reduced": "Li4Co3Sn5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -181.92005037,
"energy_per_atom": -6.497144656071429,
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"updated_at": "2021-11-28T01:37:36.146000Z",
"spacegroup": 8
},
{
"id": "mp-1220075",
"created_at": "2022-09-04T14:46:33.336152Z",
"structure_string": "Np2 Si3\n1.0\n-2.113684 -3.657483 0.000000\n-2.108887 3.654709 0.000000\n0.000000 0.000000 -6.410422\nNp Si\n2 3\ndirect\n0.999767 0.999854 0.023319 Np\n0.999767 0.999854 0.476681 Np\n0.332950 0.666294 0.750000 Si\n0.666513 0.333279 0.250000 Si\n0.667503 0.334019 0.750000 Si\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Np",
"Si"
],
"chemical_system": "Np-Si",
"density": 9.367029790885601,
"density_atomic": 0.050522987124485254,
"volume": 98.96485312082469,
"volume_molar": 11.919605515726632,
"formula_full": "Np2 Si3",
"formula_reduced": "Np2Si3",
"formula_anonymous": "A2B3",
"energy": -42.07837539,
"energy_per_atom": -8.415675078,
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"updated_at": "2021-11-28T01:37:32.597000Z",
"spacegroup": 187
},
{
"id": "mp-1197486",
"created_at": "2022-09-04T14:46:33.566183Z",
"structure_string": "Zn12 H40 C40 O52\n1.0\n11.577149 0.000000 0.000000\n0.000000 10.157364 0.000000\n-11.283952 0.000000 15.298436\nZn H C O\n12 40 40 52\ndirect\n0.377010 0.921641 0.131843 Zn\n0.622990 0.421641 0.368157 Zn\n0.622990 0.078359 0.868157 Zn\n0.377010 0.578359 0.631843 Zn\n0.569137 0.112575 0.307414 Zn\n0.430863 0.612575 0.192586 Zn\n0.430863 0.887425 0.692586 Zn\n0.569137 0.387425 0.807414 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.499360 0.755668 0.365616 H\n0.500640 0.255668 0.134384 H\n0.500640 0.244332 0.634384 H\n0.499360 0.744332 0.865616 H\n0.794546 0.039947 0.265122 H\n0.205454 0.539947 0.234878 H\n0.205454 0.960053 0.734878 H\n0.794546 0.460053 0.765122 H\n0.493229 0.611571 0.049907 H\n0.506771 0.111571 0.450093 H\n0.506771 0.388429 0.950093 H\n0.493229 0.888429 0.549907 H\n0.248992 0.200480 0.228719 H\n0.751008 0.700480 0.271281 H\n0.751008 0.799520 0.771281 H\n0.248992 0.299520 0.728719 H\n0.239704 0.163454 0.929873 H\n0.760296 0.663454 0.570127 H\n0.760296 0.836546 0.070127 H\n0.239704 0.336546 0.429873 H\n0.015542 0.702989 0.007169 H\n0.984458 0.202989 0.492831 H\n0.984458 0.297011 0.992831 H\n0.015542 0.797011 0.507169 H\n0.174467 0.437718 0.956161 H\n0.825533 0.937718 0.543839 H\n0.825533 0.562282 0.043839 H\n0.174467 0.062282 0.456161 H\n0.100757 0.368137 0.793150 H\n0.899243 0.868137 0.706850 H\n0.899243 0.631863 0.206850 H\n0.100757 0.131863 0.293150 H\n0.076900 0.603740 0.715050 H\n0.923100 0.103740 0.784950 H\n0.923100 0.396260 0.284950 H\n0.076900 0.896260 0.215050 H\n0.139684 0.790812 0.839658 H\n0.860316 0.290812 0.660342 H\n0.860316 0.209188 0.160342 H\n0.139684 0.709188 0.339658 H\n0.152319 0.495088 0.901438 C\n0.847681 0.995088 0.598562 C\n0.847681 0.504912 0.098562 C\n0.152319 0.004912 0.401438 C\n0.116653 0.465688 0.820659 C\n0.883347 0.965688 0.679341 C\n0.883347 0.534312 0.179341 C\n0.116653 0.034312 0.320659 C\n0.104008 0.589032 0.779754 C\n0.895992 0.089032 0.720246 C\n0.895992 0.410968 0.220246 C\n0.104008 0.910968 0.279754 C\n0.132889 0.684518 0.838721 C\n0.867111 0.184518 0.661279 C\n0.867111 0.315482 0.161279 C\n0.132889 0.815482 0.338721 C\n0.495998 0.834047 0.324049 C\n0.504002 0.334047 0.175951 C\n0.504002 0.165953 0.675951 C\n0.495998 0.665953 0.824049 C\n0.685961 0.019528 0.204816 C\n0.314039 0.519528 0.295184 C\n0.314039 0.980472 0.795184 C\n0.685961 0.480472 0.704816 C\n0.480384 0.717701 0.056462 C\n0.519616 0.217701 0.443538 C\n0.519616 0.282299 0.943538 C\n0.480384 0.782299 0.556462 C\n0.230355 0.127877 0.179427 C\n0.769645 0.627877 0.320573 C\n0.769645 0.872123 0.820573 C\n0.230355 0.372123 0.679427 C\n0.228689 0.099740 0.972650 C\n0.771311 0.599740 0.527350 C\n0.771311 0.900260 0.027350 C\n0.228689 0.400260 0.472650 C\n0.130958 0.723317 0.056327 C\n0.869042 0.223317 0.443673 C\n0.869042 0.276683 0.943673 C\n0.130958 0.776683 0.556327 C\n0.162599 0.628782 0.913514 O\n0.837401 0.128782 0.586486 O\n0.837401 0.371218 0.086486 O\n0.162599 0.871218 0.413514 O\n0.439585 0.803093 0.244319 O\n0.560415 0.303093 0.255681 O\n0.560415 0.196907 0.755681 O\n0.439585 0.696907 0.744319 O\n0.546796 0.944552 0.359124 O\n0.453204 0.444552 0.140876 O\n0.453204 0.055448 0.640876 O\n0.546796 0.555448 0.859124 O\n0.585124 0.010475 0.214367 O\n0.414876 0.510475 0.285633 O\n0.414876 0.989525 0.785633 O\n0.585124 0.489525 0.714367 O\n0.672809 0.007089 0.134777 O\n0.327191 0.507089 0.365223 O\n0.327191 0.992911 0.865223 O\n0.672809 0.492911 0.634777 O\n0.459803 0.747481 0.114162 O\n0.540197 0.247481 0.385838 O\n0.540197 0.252519 0.885838 O\n0.459803 0.752519 0.614162 O\n0.488100 0.796133 0.008434 O\n0.511900 0.296133 0.491566 O\n0.511900 0.203867 0.991566 O\n0.488100 0.703867 0.508434 O\n0.344088 0.080375 0.192041 O\n0.655912 0.580375 0.307959 O\n0.655912 0.919625 0.807959 O\n0.344088 0.419625 0.692041 O\n0.102661 0.101339 0.118246 O\n0.897339 0.601339 0.381754 O\n0.897339 0.898661 0.881754 O\n0.102661 0.398661 0.618246 O\n0.337377 0.024834 0.024517 O\n0.662623 0.524834 0.475483 O\n0.662623 0.975166 0.975483 O\n0.337377 0.475166 0.524517 O\n0.115217 0.108055 0.966647 O\n0.884783 0.608055 0.533353 O\n0.884783 0.891945 0.033353 O\n0.115217 0.391945 0.466647 O\n0.167716 0.844915 0.062990 O\n0.832284 0.344915 0.437010 O\n0.832284 0.155085 0.937010 O\n0.167716 0.655085 0.562990 O\n0.211245 0.627462 0.099430 O\n0.788755 0.127462 0.400570 O\n0.788755 0.372538 0.900570 O\n0.211245 0.872538 0.599430 O\n",
"nsites": 144,
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"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9731059958592119,
"density_atomic": 0.08004474385008978,
"volume": 1798.9938261241434,
"volume_molar": 7.52346808839622,
"formula_full": "Zn12 H40 C40 O52",
"formula_reduced": "Zn3H10C10O13",
"formula_anonymous": "A3B10C10D13",
"energy": -927.30794369,
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"updated_at": "2021-11-28T01:37:36.085000Z",
"spacegroup": 14
},
{
"id": "mp-1031354",
"created_at": "2022-09-04T14:46:33.638877Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n9.122174 0.000000 0.000000\n-0.000000 4.175745 0.000000\n-0.000000 0.000000 4.175745\nMg Ti C O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268386 -0.000000 0.500000 Mg\n0.731614 0.000000 0.500000 Mg\n0.268386 0.500000 -0.000000 Mg\n0.731614 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 C\n0.214413 -0.000000 0.000000 O\n0.785587 0.000000 -0.000000 O\n0.256440 0.500000 0.500000 O\n0.743560 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"C",
"O"
],
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"density": 3.4837163507849507,
"density_atomic": 0.10058974130385108,
"volume": 159.06194600569512,
"volume_molar": 5.986833927536349,
"formula_full": "Mg6 Ti1 C1 O8",
"formula_reduced": "Mg6TiCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.64626524,
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"spacegroup": 123
},
{
"id": "mp-1111274",
"created_at": "2022-09-04T14:46:33.740251Z",
"structure_string": "Na2 Cu1 Pd1 F6\n1.0\n0.000000 4.131027 4.131027\n4.131027 0.000000 4.131027\n4.131027 4.131027 0.000000\nNa Cu Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n0.743022 0.256978 0.256978 F\n0.256978 0.256978 0.743022 F\n0.256978 0.743022 0.743022 F\n0.256978 0.743022 0.256978 F\n0.743022 0.256978 0.743022 F\n0.743022 0.743022 0.256978 F\n",
"nsites": 10,
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"elements": [
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"volume": 140.995124756151,
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"formula_full": "Na2 Cu1 Pd1 F6",
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},
{
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