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{
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"results": [
{
"id": "mp-1105258",
"created_at": "2022-09-04T14:39:09.121016Z",
"structure_string": "Ca2 Cl4 O8\n1.0\n3.682283 -5.595285 0.917890\n-7.036768 1.734194 0.307324\n-0.096225 0.049843 -8.123046\nCa Cl O\n2 4 8\ndirect\n0.129115 0.203107 0.267449 Ca\n0.870885 0.796893 0.732551 Ca\n0.663669 0.336083 0.972946 Cl\n0.336331 0.663917 0.027054 Cl\n0.740359 0.689974 0.376799 Cl\n0.259641 0.310026 0.623201 Cl\n0.877010 0.878896 0.020401 O\n0.122990 0.121104 0.979599 O\n0.420389 0.057147 0.308030 O\n0.579611 0.942853 0.691970 O\n0.152316 0.525526 0.169155 O\n0.847684 0.474474 0.830845 O\n0.674727 0.171290 0.353936 O\n0.325273 0.828710 0.646064 O\n",
"nsites": 14,
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"elements": [
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"Cl",
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],
"chemical_system": "Ca-Cl-O",
"density": 2.169239235133901,
"density_atomic": 0.0522593507798756,
"volume": 267.8946406925365,
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"formula_full": "Ca2 Cl4 O8",
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"updated_at": "2021-11-28T01:34:41.229000Z",
"spacegroup": 2
},
{
"id": "mp-1235847",
"created_at": "2022-09-04T14:39:09.124004Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.899496 -0.028325 0.139964\n-0.059584 8.173564 -0.030802\n-2.098159 0.007979 6.623551\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.653077 0.413229 0.254085 Li\n0.193733 0.503758 0.724054 V\n0.769134 0.999893 0.264466 Fe\n0.365589 0.189560 0.497790 P\n0.213156 0.769630 0.100693 P\n0.733035 0.270050 0.889122 P\n0.600736 0.692178 0.491617 P\n0.975027 0.339944 0.810494 O\n0.129469 0.661903 0.912520 O\n0.139632 0.058238 0.451336 O\n0.247159 0.362703 0.509470 O\n0.423461 0.663176 0.641558 O\n0.538446 0.409300 0.924973 O\n0.553094 0.147194 0.723501 O\n0.403551 0.641367 0.270042 O\n0.403256 0.914372 0.085841 O\n0.564189 0.197023 0.361571 O\n0.694653 0.868010 0.492119 O\n0.836481 0.564020 0.515251 O\n0.846598 0.173919 0.078539 O\n0.952687 0.810433 0.167479 O\n",
"nsites": 21,
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"density_atomic": 0.07846435987430313,
"volume": 267.63743480022254,
"volume_molar": 7.6750014524393455,
"formula_full": "Li1 V1 Fe1 P4 O14",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -164.14045282,
"energy_per_atom": -7.8162120390476195,
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"updated_at": "2021-11-28T01:34:40.920000Z",
"spacegroup": 1
},
{
"id": "mp-763831",
"created_at": "2022-09-04T14:39:10.090730Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n2.864964 -4.910513 0.000000\n2.864964 4.910513 0.000000\n0.000000 0.000000 10.882140\nLi Mn O F\n16 2 8 4\ndirect\n0.686774 0.686774 0.273934 Li\n0.592131 0.592131 0.627568 Li\n0.407869 0.407869 0.127568 Li\n0.313226 0.313226 0.773934 Li\n0.331577 0.654848 0.902761 Li\n0.345152 0.668423 0.402761 Li\n0.002186 0.306347 0.263479 Li\n0.007557 0.384971 0.638807 Li\n0.992443 0.615029 0.138807 Li\n0.693653 0.997814 0.763479 Li\n0.997814 0.693653 0.763479 Li\n0.615029 0.992443 0.138807 Li\n0.668423 0.345152 0.402761 Li\n0.654848 0.331577 0.902761 Li\n0.384971 0.007557 0.638807 Li\n0.306347 0.002186 0.263479 Li\n0.974154 0.974154 0.500254 Mn\n0.025846 0.025846 0.000254 Mn\n0.650282 0.650282 0.450977 O\n0.349718 0.349718 0.950977 O\n0.334287 0.673597 0.718504 O\n0.015678 0.015678 0.684895 O\n0.326403 0.665713 0.218504 O\n0.984322 0.984322 0.184895 O\n0.665713 0.326403 0.218504 O\n0.673597 0.334287 0.718504 O\n0.003980 0.351883 0.450496 F\n0.648117 0.996020 0.950496 F\n0.996020 0.648117 0.950496 F\n0.351883 0.003980 0.450496 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.304447689522204,
"density_atomic": 0.0979785292300899,
"volume": 306.18953188763305,
"volume_molar": 6.146388200886116,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
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"energy": -163.9484006,
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"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 36
},
{
"id": "mp-38089",
"created_at": "2022-09-04T14:39:09.130246Z",
"structure_string": "Na20 Mn8 O18\n1.0\n5.642099 6.851851 0.000000\n-5.642099 6.851851 0.000000\n0.000000 2.435758 8.567578\nNa Mn O\n20 8 18\ndirect\n0.737550 0.268926 0.019859 Na\n0.438002 0.122922 0.111247 Na\n0.122922 0.438002 0.111247 Na\n0.730463 0.990943 0.269083 Na\n0.990943 0.730463 0.269083 Na\n0.540142 0.798639 0.186799 Na\n0.798639 0.540142 0.186799 Na\n0.139033 0.139033 0.446245 Na\n0.836610 0.219225 0.388694 Na\n0.219225 0.836610 0.388694 Na\n0.499323 0.499323 0.500559 Na\n0.995733 0.260744 0.735154 Na\n0.144941 0.699499 0.746763 Na\n0.699499 0.144941 0.746763 Na\n0.883930 0.883930 0.564292 Na\n0.281799 0.281799 0.847476 Na\n0.260744 0.995733 0.735154 Na\n0.877817 0.550241 0.864761 Na\n0.550241 0.877817 0.864761 Na\n0.268926 0.737550 0.019859 Na\n0.087571 0.087571 0.092474 Mn\n0.468225 0.468225 0.174320 Mn\n0.474215 0.167069 0.465812 Mn\n0.167069 0.474215 0.465812 Mn\n0.534124 0.828337 0.530738 Mn\n0.828337 0.534124 0.530738 Mn\n0.530103 0.530103 0.839518 Mn\n0.900445 0.900445 0.928679 Mn\n0.012319 0.692184 0.012577 O\n0.692184 0.012319 0.012577 O\n0.615385 0.615385 0.007776 O\n0.302894 0.615006 0.295969 O\n0.615006 0.302894 0.295969 O\n0.993108 0.401757 0.377533 O\n0.401757 0.993108 0.377533 O\n0.697100 0.697100 0.384074 O\n0.001440 0.001440 0.710544 O\n0.990697 0.990697 0.306952 O\n0.276801 0.276801 0.593132 O\n0.624529 0.002839 0.596509 O\n0.002839 0.624529 0.596509 O\n0.717139 0.398290 0.720246 O\n0.398290 0.717139 0.720246 O\n0.388338 0.388338 0.006576 O\n0.999493 0.299712 0.984749 O\n0.299712 0.999493 0.984749 O\n",
"nsites": 46,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-O",
"density": 2.976246149444066,
"density_atomic": 0.06944182987342121,
"volume": 662.4249401815729,
"volume_molar": 8.672209201539156,
"formula_full": "Na20 Mn8 O18",
"formula_reduced": "Na10Mn4O9",
"formula_anonymous": "A4B9C10",
"energy": -264.73621437,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.550000Z",
"spacegroup": 8
},
{
"id": "mp-1046122",
"created_at": "2022-09-04T14:39:10.107806Z",
"structure_string": "Ba4 Ca2 Cu2 Ni4 F28\n1.0\n5.401245 0.000000 0.000000\n-2.657787 6.881731 0.000000\n-0.100318 -0.581329 14.868427\nBa Ca Cu Ni F\n4 2 2 4 28\ndirect\n0.133172 0.383413 0.625207 Ba\n0.246245 0.383454 0.121773 Ba\n0.868268 0.612096 0.378618 Ba\n0.749630 0.611600 0.876103 Ba\n0.420617 0.006047 0.752352 Ca\n0.582358 0.004506 0.251766 Ca\n0.498831 0.004975 0.999888 Cu\n0.501176 0.000775 0.500587 Cu\n0.101046 0.237047 0.875839 Ni\n0.898897 0.761835 0.124448 Ni\n0.141045 0.240911 0.375915 Ni\n0.858355 0.759616 0.625019 Ni\n0.931896 0.988732 0.345722 F\n0.874305 0.265746 0.454799 F\n0.126473 0.735356 0.546078 F\n0.670651 0.499638 0.591357 F\n0.612906 0.110530 0.615913 F\n0.498594 0.886232 0.885152 F\n0.391504 0.239181 0.956889 F\n0.944683 0.017121 0.157339 F\n0.372385 0.319319 0.775482 F\n0.329636 0.496052 0.406116 F\n0.831394 0.246857 0.792154 F\n0.180249 0.501241 0.911286 F\n0.412786 0.245101 0.293133 F\n0.167151 0.752107 0.205432 F\n0.498621 0.112076 0.117587 F\n0.639819 0.684435 0.222224 F\n0.132199 0.831707 0.020083 F\n0.073094 0.015618 0.655195 F\n0.863746 0.166401 0.985020 F\n0.696648 0.830571 0.517135 F\n0.605824 0.748084 0.045863 F\n0.584734 0.753720 0.705408 F\n0.952287 0.320122 0.275743 F\n0.305525 0.168017 0.483447 F\n0.388086 0.886216 0.384982 F\n0.054392 0.975790 0.842498 F\n0.043859 0.681278 0.722003 F\n0.820323 0.500942 0.090099 F\n",
"nsites": 40,
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"elements": [
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"F"
],
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"density": 4.576923323828504,
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"volume": 552.6581700797237,
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"formula_full": "Ba4 Ca2 Cu2 Ni4 F28",
"formula_reduced": "Ba2CaCuNi2F14",
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"updated_at": "2021-11-28T01:34:43.066000Z",
"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:09.132435Z",
"structure_string": "Ti1 F3\n1.0\n3.950482 0.000000 0.000000\n0.000000 3.950482 0.000000\n0.000000 0.000000 3.950482\nTi F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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"formula_full": "Ti1 F3",
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"energy": -28.31522658,
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"updated_at": "2021-11-28T01:34:38.717000Z",
"spacegroup": 221
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{
"id": "mp-1180113",
"created_at": "2022-09-04T14:39:09.142345Z",
"structure_string": "Na1 V1 Cu3 Se4\n1.0\n5.877048 0.000000 0.000000\n0.000000 5.877048 0.000000\n0.000000 0.000000 5.877048\nNa V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.231256 0.231256 0.231256 Se\n0.768744 0.768744 0.231256 Se\n0.231256 0.768744 0.768744 Se\n0.768744 0.231256 0.768744 Se\n",
"nsites": 9,
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"Cu",
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],
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"volume": 202.99143480819794,
"volume_molar": 13.58269992765924,
"formula_full": "Na1 V1 Cu3 Se4",
"formula_reduced": "NaVCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.01238142,
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},
{
"id": "mp-765203",
"created_at": "2022-09-04T14:39:09.143265Z",
"structure_string": "Li11 Cr3 Fe3 O16\n1.0\n2.953316 5.203058 0.000000\n-2.953316 5.203058 0.000000\n0.000000 1.345136 9.956693\nLi Cr Fe O\n11 3 3 16\ndirect\n0.045524 0.045524 0.996566 Li\n0.636242 0.142932 0.442579 Li\n0.302410 0.302410 0.944447 Li\n0.351695 0.351695 0.203575 Li\n0.225290 0.225290 0.443815 Li\n0.142932 0.636242 0.442579 Li\n0.640673 0.640673 0.462877 Li\n0.672798 0.672798 0.710891 Li\n0.544556 0.544556 0.990507 Li\n0.800852 0.800852 0.929776 Li\n0.028510 0.028510 0.512130 Li\n0.850295 0.351375 0.219381 Cr\n0.351375 0.850295 0.219381 Cr\n0.170305 0.170305 0.716300 Cr\n0.669046 0.172885 0.713470 Fe\n0.172885 0.669046 0.713470 Fe\n0.848921 0.848921 0.211581 Fe\n0.184288 0.184288 0.114724 O\n0.488650 0.009859 0.820514 O\n0.715273 0.197444 0.107413 O\n0.988568 0.988568 0.825031 O\n0.341983 0.341983 0.590415 O\n0.009859 0.488650 0.820514 O\n0.476997 0.476997 0.818240 O\n0.855825 0.332309 0.604119 O\n0.197444 0.715273 0.107413 O\n0.504208 0.521180 0.327464 O\n0.332309 0.855825 0.604119 O\n0.987979 0.511480 0.328309 O\n0.692183 0.692183 0.106904 O\n0.511480 0.987979 0.328309 O\n0.861614 0.861614 0.601686 O\n0.002528 0.002528 0.331323 O\n",
"nsites": 33,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.559177578182536,
"density_atomic": 0.10784505650493485,
"volume": 305.99455431218547,
"volume_molar": 5.5840675086710485,
"formula_full": "Li11 Cr3 Fe3 O16",
"formula_reduced": "Li11Cr3Fe3O16",
"formula_anonymous": "A3B3C11D16",
"energy": -221.73856713,
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"updated_at": "2021-11-28T01:34:33.337000Z",
"spacegroup": 1
},
{
"id": "mp-777359",
"created_at": "2022-09-04T14:39:09.396347Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.335068 0.000000 0.000000\n-0.080040 9.024467 0.000000\n-2.262416 -4.418235 10.395464\nLi Mn B O\n5 8 8 24\ndirect\n0.932210 0.063435 0.165184 Li\n0.872399 0.708003 0.422176 Li\n0.697202 0.849015 0.662910 Li\n0.592601 0.455662 0.922526 Li\n0.353405 0.219663 0.406510 Li\n0.914720 0.711288 0.128412 Mn\n0.847576 0.353027 0.377984 Mn\n0.654204 0.176104 0.625450 Mn\n0.405678 0.233290 0.126966 Mn\n0.604045 0.793666 0.890078 Mn\n0.353105 0.864515 0.383117 Mn\n0.174611 0.624609 0.632719 Mn\n0.084860 0.246523 0.868707 Mn\n0.878425 0.367253 0.112525 B\n0.865865 0.014024 0.377631 B\n0.631146 0.496637 0.617204 B\n0.412767 0.902506 0.146540 B\n0.603830 0.120681 0.863347 B\n0.365732 0.530350 0.386569 B\n0.146653 0.974128 0.623022 B\n0.098441 0.592860 0.870719 B\n0.996386 0.134500 0.363308 O\n0.960727 0.862912 0.351537 O\n0.809772 0.271226 0.174421 O\n0.753079 0.495572 0.109189 O\n0.867645 0.478797 0.583050 O\n0.639443 0.874180 0.099994 O\n0.875329 0.633657 0.918593 O\n0.632747 0.041815 0.418577 O\n0.701545 0.240400 0.827112 O\n0.711653 0.980938 0.842839 O\n0.503497 0.662148 0.393471 O\n0.444083 0.375957 0.335574 O\n0.550712 0.651598 0.665076 O\n0.318521 0.796132 0.196949 O\n0.476526 0.363602 0.594665 O\n0.275826 0.026916 0.142518 O\n0.373025 0.971939 0.573822 O\n0.082272 0.317553 0.051393 O\n0.398519 0.158057 0.922420 O\n0.137849 0.545343 0.434919 O\n0.225654 0.466236 0.876956 O\n0.201461 0.694378 0.818147 O\n0.053460 0.123351 0.680084 O\n0.021327 0.835120 0.610375 O\n",
"nsites": 45,
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"elements": [
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{
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{
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"formula_full": "Cs2 Os1 Br1 Cl1 F4",
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{
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"structure_string": "Sr8 Co4 O16\n1.0\n-3.435110 -3.687423 2.148407\n4.051619 -3.687442 -0.012303\n3.048994 7.336596 10.564557\nSr Co O\n8 4 16\ndirect\n0.069453 0.573546 0.143406 Sr\n0.569435 0.073526 0.143406 Sr\n0.323559 0.319421 0.643395 Sr\n0.823544 0.819407 0.643392 Sr\n0.680582 0.676444 0.356605 Sr\n0.180597 0.176459 0.356608 Sr\n0.926472 0.430562 0.856595 Sr\n0.426451 0.930545 0.856594 Sr\n0.486970 0.513007 0.000000 Co\n0.263062 0.736962 0.500000 Co\n0.986997 0.012979 0.000000 Co\n0.763038 0.236986 0.500000 Co\n0.167864 0.673845 0.341334 O\n0.667874 0.173846 0.341344 O\n0.423775 0.417789 0.841308 O\n0.923775 0.917800 0.841322 O\n0.582217 0.576231 0.158692 O\n0.082206 0.076231 0.158678 O\n0.826148 0.332120 0.658656 O\n0.326149 0.832129 0.658666 O\n0.257530 0.242448 0.000000 O\n0.757558 0.742476 0.000000 O\n0.492402 0.007611 0.500000 O\n0.992382 0.507592 0.500001 O\n0.253274 0.746736 0.000000 O\n0.753269 0.246741 0.000000 O\n0.496704 0.503286 0.500000 O\n0.996714 0.003277 0.500000 O\n",
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"formula_full": "Sr8 Co4 O16",
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]
}