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{
"id": "mp-756317",
"created_at": "2022-09-04T14:47:44.032328Z",
"structure_string": "Al4 Hg2 O8\n1.0\n0.000000 4.281905 4.281905\n4.281905 0.000000 4.281905\n4.281905 4.281905 0.000000\nAl Hg O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.397490 0.807529 0.397490 O\n0.397490 0.397490 0.807529 O\n0.852510 0.442471 0.852510 O\n0.852510 0.852510 0.442471 O\n0.852510 0.852510 0.852510 O\n0.442471 0.852510 0.852510 O\n0.807529 0.397490 0.397490 O\n0.397490 0.397490 0.397490 O\n",
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"spacegroup": 227
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{
"id": "mp-1184330",
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"structure_string": "Eu1 Cd1 Ag2\n1.0\n0.000000 3.640606 3.640606\n3.640606 0.000000 3.640606\n3.640606 3.640606 0.000000\nEu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"density": 8.26114183276324,
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"volume": 96.50527156647932,
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"formula_full": "Eu1 Cd1 Ag2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:19.213000Z",
"spacegroup": 225
},
{
"id": "mp-1342876",
"created_at": "2022-09-04T14:47:45.046690Z",
"structure_string": "Ca2 Mn2 Ir2 O12\n1.0\n5.359121 0.000000 0.000000\n0.000000 5.227856 0.000000\n0.000000 5.214395 7.489839\nCa Mn Ir O\n2 2 2 12\ndirect\n0.690525 0.766192 0.748499 Ca\n0.309475 0.766192 0.248499 Ca\n0.756479 0.002225 0.001324 Mn\n0.243521 0.002225 0.501324 Mn\n0.757849 0.500861 0.500101 Ir\n0.242151 0.500861 0.000101 Ir\n0.741317 0.662143 0.248629 O\n0.455746 0.839458 0.958398 O\n0.456437 0.254661 0.541163 O\n0.949604 0.748995 0.953414 O\n0.956661 0.153374 0.547169 O\n0.230095 0.337043 0.251448 O\n0.258683 0.662143 0.748629 O\n0.544254 0.839458 0.458398 O\n0.543563 0.254661 0.041163 O\n0.043339 0.153374 0.047169 O\n0.050396 0.748995 0.453414 O\n0.769905 0.337043 0.751448 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Mn-O",
"density": 6.065244346728802,
"density_atomic": 0.08577936826116232,
"volume": 209.84066873980143,
"volume_molar": 7.020500246242311,
"formula_full": "Ca2 Mn2 Ir2 O12",
"formula_reduced": "CaMnIrO6",
"formula_anonymous": "ABCD6",
"energy": -131.08412048,
"energy_per_atom": -7.282451137777778,
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"spacegroup": 7
},
{
"id": "mp-1018164",
"created_at": "2022-09-04T14:47:43.652877Z",
"structure_string": "Pt1 C1\n1.0\n0.000000 2.364768 2.364768\n2.364768 0.000000 2.364768\n2.364768 2.364768 0.000000\nPt C\n1 1\ndirect\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 C\n",
"nsites": 2,
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"elements": [
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"C"
],
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"density": 13.00236839292123,
"density_atomic": 0.07561960079384569,
"volume": 26.448169244537592,
"volume_molar": 7.963729901745412,
"formula_full": "Pt1 C1",
"formula_reduced": "PtC",
"formula_anonymous": "AB",
"energy": -13.47734748,
"energy_per_atom": -6.73867374,
"energy_above_hull": null,
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"energy_uncorrected": -13.47734748,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.576000Z",
"spacegroup": 216
},
{
"id": "mp-1096358",
"created_at": "2022-09-04T14:47:43.730595Z",
"structure_string": "Ti1 Cd1 Cu2\n1.0\n-4.934573 5.166044 7.239351\n4.934573 -5.166044 7.239351\n4.934573 5.166044 -7.239351\nTi Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Cd\n0.237902 0.000000 0.237902 Cu\n0.762098 0.000000 0.762098 Cu\n",
"nsites": 4,
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"elements": [
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"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Ti",
"density": 0.6464325571474526,
"density_atomic": 0.005418669801766377,
"volume": 738.1885492812426,
"volume_molar": 111.136883779796,
"formula_full": "Ti1 Cd1 Cu2",
"formula_reduced": "TiCdCu2",
"formula_anonymous": "ABC2",
"energy": -9.15928866,
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"energy_uncorrected": -9.15928866,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:20.209000Z",
"spacegroup": 71
},
{
"id": "mp-1185785",
"created_at": "2022-09-04T14:47:44.277092Z",
"structure_string": "Mg6 Os2\n1.0\n2.953878 -5.116267 0.000000\n2.953878 5.116267 0.000000\n0.000000 0.000000 4.680579\nMg Os\n6 2\ndirect\n0.176623 0.353247 0.250000 Mg\n0.176623 0.823377 0.250000 Mg\n0.646753 0.823377 0.250000 Mg\n0.353247 0.176623 0.750000 Mg\n0.823377 0.176623 0.750000 Mg\n0.823377 0.646753 0.750000 Mg\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
"nsites": 8,
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"elements": [
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"Os"
],
"chemical_system": "Mg-Os",
"density": 6.177302728526711,
"density_atomic": 0.05654766240844501,
"volume": 141.47357572830904,
"volume_molar": 10.649672335704958,
"formula_full": "Mg6 Os2",
"formula_reduced": "Mg3Os",
"formula_anonymous": "AB3",
"energy": -30.67472709,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:22.221000Z",
"spacegroup": 194
},
{
"id": "mp-778009",
"created_at": "2022-09-04T14:47:44.331802Z",
"structure_string": "Li4 Bi24 B12 O56\n1.0\n16.154822 0.000000 0.000000\n0.000000 8.741470 0.000000\n0.000000 8.537325 9.337846\nLi Bi B O\n4 24 12 56\ndirect\n0.891517 0.883059 0.438461 Li\n0.391517 0.116941 0.061539 Li\n0.608483 0.883059 0.938461 Li\n0.108483 0.116941 0.561539 Li\n0.511867 0.655292 0.787423 Bi\n0.672750 0.012622 0.441444 Bi\n0.165203 0.593012 0.833127 Bi\n0.821605 0.555047 0.801636 Bi\n0.996983 0.233242 0.069181 Bi\n0.143923 0.846654 0.432046 Bi\n0.643923 0.153346 0.067954 Bi\n0.496983 0.766758 0.430819 Bi\n0.321605 0.444953 0.698364 Bi\n0.665203 0.406988 0.666873 Bi\n0.011867 0.344708 0.712577 Bi\n0.172750 0.987378 0.058556 Bi\n0.827250 0.012622 0.941444 Bi\n0.988133 0.655292 0.287423 Bi\n0.334797 0.593012 0.333127 Bi\n0.678395 0.555047 0.301636 Bi\n0.503017 0.233242 0.569181 Bi\n0.356077 0.846654 0.932046 Bi\n0.856077 0.153346 0.567954 Bi\n0.003017 0.766758 0.930819 Bi\n0.178395 0.444953 0.198364 Bi\n0.834797 0.406988 0.166873 Bi\n0.327250 0.987378 0.558556 Bi\n0.488133 0.344708 0.212577 Bi\n0.997298 0.793591 0.642814 B\n0.330038 0.463201 0.967950 B\n0.308682 0.034409 0.276848 B\n0.808682 0.965591 0.223152 B\n0.830038 0.536799 0.532050 B\n0.497298 0.206409 0.857186 B\n0.502702 0.793591 0.142814 B\n0.169962 0.463201 0.467950 B\n0.191318 0.034409 0.776848 B\n0.691318 0.965591 0.723152 B\n0.669962 0.536799 0.032050 B\n0.002702 0.206409 0.357186 B\n0.910901 0.541446 0.951456 O\n0.914502 0.854790 0.611970 O\n0.413659 0.473015 0.985417 O\n0.726101 0.440464 0.008410 O\n0.952806 0.172627 0.286015 O\n0.248143 0.092922 0.323713 O\n0.228124 0.721161 0.623365 O\n0.407476 0.708874 0.633522 O\n0.391000 0.054311 0.295009 O\n0.581362 0.061450 0.285187 O\n0.591587 0.697729 0.605148 O\n0.784643 0.051322 0.279550 O\n0.029768 0.696899 0.598259 O\n0.298181 0.368798 0.922016 O\n0.798181 0.631202 0.577984 O\n0.529768 0.303101 0.901741 O\n0.091587 0.302271 0.894852 O\n0.907476 0.291126 0.866478 O\n0.284643 0.948678 0.220450 O\n0.728124 0.278839 0.876635 O\n0.081362 0.938550 0.214813 O\n0.891000 0.945689 0.204991 O\n0.913659 0.526985 0.514583 O\n0.748143 0.907078 0.176287 O\n0.414502 0.145210 0.888030 O\n0.452806 0.827373 0.213985 O\n0.226101 0.559536 0.491590 O\n0.410901 0.458554 0.548544 O\n0.589099 0.541446 0.451456 O\n0.773899 0.440464 0.508410 O\n0.547194 0.172627 0.786015 O\n0.585498 0.854790 0.111970 O\n0.251857 0.092922 0.823713 O\n0.086341 0.473015 0.485417 O\n0.109000 0.054311 0.795009 O\n0.918638 0.061450 0.785187 O\n0.271876 0.721161 0.123365 O\n0.715357 0.051322 0.779550 O\n0.092524 0.708874 0.133522 O\n0.908413 0.697729 0.105148 O\n0.470232 0.696899 0.098259 O\n0.201819 0.368798 0.422016 O\n0.701819 0.631202 0.077984 O\n0.970232 0.303101 0.401741 O\n0.215357 0.948678 0.720450 O\n0.408413 0.302271 0.394852 O\n0.418638 0.938550 0.714813 O\n0.609000 0.945689 0.704991 O\n0.592524 0.291126 0.366478 O\n0.771876 0.278839 0.376635 O\n0.751857 0.907078 0.676287 O\n0.047194 0.827373 0.713985 O\n0.273899 0.559536 0.991590 O\n0.586341 0.526985 0.014583 O\n0.085498 0.145210 0.388030 O\n0.089099 0.458554 0.048544 O\n",
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"B",
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"volume": 1318.6615888652111,
"volume_molar": 8.272047607241198,
"formula_full": "Li4 Bi24 B12 O56",
"formula_reduced": "LiBi6B3O14",
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"energy": -656.5238012799999,
"energy_per_atom": -6.838789596666666,
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"updated_at": "2021-11-28T01:38:22.426000Z",
"spacegroup": 14
},
{
"id": "mp-1187906",
"created_at": "2022-09-04T14:47:44.445050Z",
"structure_string": "Zn3 N1\n1.0\n3.713788 0.000000 0.000000\n0.000000 3.713788 0.000000\n0.000000 0.000000 3.713788\nZn N\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"volume": 51.22138599050052,
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"formula_full": "Zn3 N1",
"formula_reduced": "Zn3N",
"formula_anonymous": "AB3",
"energy": -9.48691226,
"energy_per_atom": -2.371728065,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.809000Z",
"spacegroup": 221
},
{
"id": "mp-1210199",
"created_at": "2022-09-04T14:47:45.017735Z",
"structure_string": "Na2 Ca2 Al2 P2 H2 O10 F4\n1.0\n7.299541 0.000000 0.000000\n0.000000 5.593972 0.000000\n0.000000 2.216684 6.594452\nNa Ca Al P H O F\n2 2 2 2 2 10 4\ndirect\n0.250000 0.971103 0.541757 Na\n0.750000 0.028897 0.458243 Na\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.463968 0.134382 P\n0.750000 0.536032 0.865618 P\n0.250000 0.479208 0.729530 H\n0.750000 0.520792 0.270470 H\n0.423357 0.416972 0.270793 O\n0.576643 0.583028 0.729207 O\n0.923357 0.583028 0.729207 O\n0.076643 0.416972 0.270793 O\n0.250000 0.739291 0.987101 O\n0.750000 0.260709 0.012899 O\n0.250000 0.271433 0.015036 O\n0.750000 0.728567 0.984964 O\n0.250000 0.528234 0.580266 O\n0.750000 0.471766 0.419734 O\n0.499486 0.843826 0.349363 F\n0.500514 0.156174 0.650637 F\n0.999486 0.156174 0.650637 F\n0.000514 0.843826 0.349363 F\n",
"nsites": 24,
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"elements": [
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"H",
"O",
"F"
],
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"density": 2.960333822820745,
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"volume": 269.2740807228631,
"volume_molar": 6.756693404719519,
"formula_full": "Na2 Ca2 Al2 P2 H2 O10 F4",
"formula_reduced": "NaCaAlPHO5F2",
"formula_anonymous": "ABCDEF2G5",
"energy": -162.83613938,
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"updated_at": "2021-11-28T01:38:21.737000Z",
"spacegroup": 11
},
{
"id": "mp-752436",
"created_at": "2022-09-04T14:47:43.665800Z",
"structure_string": "Li4 Mn2 Nb6 O16\n1.0\n3.067229 -5.312596 0.000000\n3.067229 5.312596 0.000000\n0.000000 0.000000 10.261598\nLi Mn Nb O\n4 2 6 16\ndirect\n0.333333 0.666667 0.890363 Li\n0.000000 0.000000 0.995273 Li\n0.000000 0.000000 0.495273 Li\n0.666667 0.333333 0.390363 Li\n0.333333 0.666667 0.501185 Mn\n0.666667 0.333333 0.001185 Mn\n0.176790 0.823210 0.214101 Nb\n0.176790 0.353581 0.214101 Nb\n0.646419 0.823210 0.214101 Nb\n0.353581 0.176790 0.714101 Nb\n0.823210 0.646419 0.714101 Nb\n0.823210 0.176790 0.714101 Nb\n0.156507 0.843493 0.606186 O\n0.025612 0.512806 0.335861 O\n0.333333 0.666667 0.084542 O\n0.000000 0.000000 0.314115 O\n0.000000 0.000000 0.814115 O\n0.156507 0.313014 0.606186 O\n0.487194 0.974388 0.335861 O\n0.487194 0.512806 0.335861 O\n0.313014 0.156507 0.106186 O\n0.686986 0.843493 0.606186 O\n0.512806 0.487194 0.835861 O\n0.512806 0.025612 0.835861 O\n0.666667 0.333333 0.584542 O\n0.843493 0.686986 0.106186 O\n0.974388 0.487194 0.835861 O\n0.843493 0.156507 0.106186 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"volume": 334.4244222137104,
"volume_molar": 7.192681943402266,
"formula_full": "Li4 Mn2 Nb6 O16",
"formula_reduced": "Li2MnNb3O8",
"formula_anonymous": "AB2C3D8",
"energy": -239.42874712000005,
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"spacegroup": 186
},
{
"id": "mp-1193031",
"created_at": "2022-09-04T14:47:43.791087Z",
"structure_string": "Zr2 P4 N6 O16 F2\n1.0\n3.393798 8.447176 0.000000\n-3.393798 8.447176 0.000000\n0.000000 5.047645 8.721318\nZr P N O F\n2 4 6 16 2\ndirect\n0.450408 0.815128 0.692244 Zr\n0.184872 0.549592 0.307756 Zr\n0.969070 0.316220 0.590957 P\n0.683780 0.030930 0.409043 P\n0.522012 0.678043 0.059254 P\n0.321957 0.477988 0.940746 P\n0.841684 0.158316 0.000000 N\n0.598117 0.871752 0.136070 N\n0.128248 0.401883 0.863930 N\n0.827107 0.103018 0.657643 N\n0.896982 0.172893 0.342357 N\n0.438238 0.561762 0.500000 N\n0.453384 0.903949 0.118503 O\n0.096051 0.546616 0.881497 O\n0.746184 0.489779 0.079654 O\n0.510221 0.253816 0.920346 O\n0.473245 0.801499 0.899005 O\n0.198501 0.526755 0.100995 O\n0.052223 0.388568 0.426821 O\n0.611432 0.947777 0.573179 O\n0.136123 0.129626 0.689710 O\n0.870374 0.863877 0.310290 O\n0.756664 0.494487 0.672434 O\n0.505513 0.243336 0.327566 O\n0.902803 0.191723 0.556838 O\n0.808277 0.097197 0.443162 O\n0.332870 0.687206 0.175228 O\n0.312794 0.667130 0.824772 O\n0.439244 0.854578 0.487558 F\n0.145422 0.560756 0.512442 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Zr",
"P",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-P-Zr",
"density": 2.2726402768592324,
"density_atomic": 0.05999452296996172,
"volume": 500.0456460837352,
"volume_molar": 10.037817557137988,
"formula_full": "Zr2 P4 N6 O16 F2",
"formula_reduced": "ZrP2N3O8F",
"formula_anonymous": "ABC2D3E8",
"energy": -215.79918645,
"energy_per_atom": -7.193306215000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.88318645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4121651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.234000Z",
"spacegroup": 5
},
{
"id": "mp-1185912",
"created_at": "2022-09-04T14:47:43.829243Z",
"structure_string": "Mg2 In4\n1.0\n1.717959 5.845186 0.000000\n-1.717959 5.845186 0.000000\n0.000000 2.948364 7.555035\nMg In\n2 4\ndirect\n0.026946 0.026946 0.699230 Mg\n0.973054 0.973054 0.300770 Mg\n0.312655 0.312655 0.633002 In\n0.640616 0.640616 0.967110 In\n0.359384 0.359384 0.032890 In\n0.687345 0.687345 0.366998 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.558201818012561,
"density_atomic": 0.039543366843629246,
"volume": 151.7321482443938,
"volume_molar": 15.229205909082108,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.3511203,
"energy_per_atom": -2.3918533833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.3511203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.944000Z",
"spacegroup": 12
}
]
}