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{
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"results": [
{
"id": "mp-1068157",
"created_at": "2022-09-04T14:42:52.378002Z",
"structure_string": "Sr2 Cd1 Pt2\n1.0\n-2.296825 2.993708 4.645450\n2.296825 -2.993708 4.645450\n2.296825 2.993708 -4.645450\nSr Cd Pt\n2 1 2\ndirect\n0.299962 0.799962 0.500000 Sr\n0.700038 0.200038 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n0.726956 0.500000 0.226956 Pt\n0.273044 0.500000 0.773044 Pt\n",
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{
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"structure_string": "K2 Sc1 Cu1 Cl6\n1.0\n0.000000 5.036668 5.036668\n5.036668 0.000000 5.036668\n5.036668 5.036668 0.000000\nK Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.751701 0.248299 0.248299 Cl\n0.248299 0.248299 0.751701 Cl\n0.248299 0.751701 0.751701 Cl\n0.248299 0.751701 0.248299 Cl\n0.751701 0.248299 0.751701 Cl\n0.751701 0.751701 0.248299 Cl\n",
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"volume": 255.5406348700685,
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"formula_full": "K2 Sc1 Cu1 Cl6",
"formula_reduced": "K2ScCuCl6",
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"energy": -44.32745891,
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"updated_at": "2021-11-28T01:35:40.938000Z",
"spacegroup": 225
},
{
"id": "mp-861993",
"created_at": "2022-09-04T14:41:24.960674Z",
"structure_string": "Ho2 Tl1 Ag1\n1.0\n0.000000 3.711060 3.711060\n3.711060 0.000000 3.711060\n3.711060 3.711060 0.000000\nHo Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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],
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"density": 10.431242808949095,
"density_atomic": 0.03913236246798757,
"volume": 102.21718668971802,
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"formula_full": "Ho2 Tl1 Ag1",
"formula_reduced": "Ho2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.72932086,
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"updated_at": "2021-11-28T01:35:14.995000Z",
"spacegroup": 225
},
{
"id": "mp-556414",
"created_at": "2022-09-04T14:43:39.590970Z",
"structure_string": "Cs4 Tm4 Se4 Cl8 O12\n1.0\n6.973320 0.000000 0.000000\n0.000000 6.640264 0.000000\n0.000000 4.006355 17.660024\nCs Tm Se Cl O\n4 4 4 8 12\ndirect\n0.210439 0.753460 0.053945 Cs\n0.710439 0.246540 0.446055 Cs\n0.789561 0.246540 0.946055 Cs\n0.289561 0.753460 0.553945 Cs\n0.821381 0.862465 0.757665 Tm\n0.678619 0.862465 0.257665 Tm\n0.178619 0.137535 0.242335 Tm\n0.321381 0.137535 0.742335 Tm\n0.183040 0.637249 0.292295 Se\n0.683040 0.362751 0.207705 Se\n0.316960 0.637249 0.792295 Se\n0.816960 0.362751 0.707705 Se\n0.688383 0.873438 0.111926 Cl\n0.188383 0.126562 0.388074 Cl\n0.811617 0.873438 0.611926 Cl\n0.311617 0.126562 0.888074 Cl\n0.160975 0.227653 0.093354 Cl\n0.660975 0.772347 0.406646 Cl\n0.839025 0.772347 0.906646 Cl\n0.339025 0.227653 0.593354 Cl\n0.825000 0.511632 0.772895 O\n0.001612 0.819379 0.264021 O\n0.175000 0.488368 0.227105 O\n0.998388 0.180621 0.735979 O\n0.644614 0.176016 0.744242 O\n0.501612 0.180621 0.235979 O\n0.355386 0.823984 0.255758 O\n0.855386 0.176016 0.244242 O\n0.144614 0.823984 0.755758 O\n0.498388 0.819379 0.764021 O\n0.325000 0.488368 0.727105 O\n0.675000 0.511632 0.272895 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.05887394644499,
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"volume": 817.7418617718951,
"volume_molar": 15.389239365421297,
"formula_full": "Cs4 Tm4 Se4 Cl8 O12",
"formula_reduced": "CsTmSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -187.95902611,
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"updated_at": "2021-11-28T01:36:22.095000Z",
"spacegroup": 14
},
{
"id": "mp-19991",
"created_at": "2022-09-04T14:39:49.173999Z",
"structure_string": "Sr2 In8 Pd2\n1.0\n2.322268 -8.661863 0.000000\n2.322268 8.661863 0.000000\n0.000000 0.000000 7.622629\nSr In Pd\n2 8 2\ndirect\n0.124065 0.875935 0.750000 Sr\n0.875935 0.124065 0.250000 Sr\n0.314670 0.685330 0.948416 In\n0.685330 0.314670 0.051584 In\n0.314670 0.685330 0.551584 In\n0.500000 0.500000 0.000000 In\n0.685330 0.314670 0.448416 In\n0.500000 0.500000 0.500000 In\n0.069764 0.930236 0.250000 In\n0.930236 0.069764 0.750000 In\n0.774388 0.225612 0.750000 Pd\n0.225612 0.774388 0.250000 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"In",
"Pd"
],
"chemical_system": "In-Pd-Sr",
"density": 7.075242046006884,
"density_atomic": 0.03913116874649322,
"volume": 306.6609146724091,
"volume_molar": 15.389626614563308,
"formula_full": "Sr2 In8 Pd2",
"formula_reduced": "SrIn4Pd",
"formula_anonymous": "ABC4",
"energy": -41.1092762,
"energy_per_atom": -3.4257730166666662,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.183000Z",
"spacegroup": 63
},
{
"id": "mp-865100",
"created_at": "2022-09-04T14:43:58.445381Z",
"structure_string": "Na1 In1 Hg2\n1.0\n0.000000 3.711129 3.711129\n3.711129 0.000000 3.711129\n3.711129 3.711129 0.000000\nNa In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-In-Na",
"density": 8.755477969828611,
"density_atomic": 0.03913017977683796,
"volume": 102.22288838978682,
"volume_molar": 15.39001556942665,
"formula_full": "Na1 In1 Hg2",
"formula_reduced": "NaInHg2",
"formula_anonymous": "ABC2",
"energy": -5.39793804,
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"updated_at": "2021-11-28T01:36:12.005000Z",
"spacegroup": 225
},
{
"id": "mp-1106319",
"created_at": "2022-09-04T14:43:04.430233Z",
"structure_string": "Cd2 C2 S2 Br4 N6 O2\n1.0\n8.667767 5.035238 0.000000\n-8.667767 5.035238 0.000000\n0.000000 4.844831 5.269989\nCd C S Br N O\n2 2 2 4 6 2\ndirect\n0.335661 0.960447 0.446403 Cd\n0.960447 0.335661 0.946403 Cd\n0.852269 0.220808 0.584686 C\n0.220808 0.852269 0.084686 C\n0.757671 0.099696 0.490826 S\n0.099696 0.757671 0.990826 S\n0.335027 0.675177 0.589369 Br\n0.675177 0.335027 0.089369 Br\n0.085234 0.016083 0.544020 Br\n0.016083 0.085234 0.044020 Br\n0.916825 0.300986 0.661494 N\n0.300986 0.916825 0.161494 N\n0.606593 0.449024 0.581881 N\n0.449024 0.606593 0.081881 N\n0.502957 0.323298 0.594424 N\n0.323298 0.502957 0.094424 N\n0.817912 0.896931 0.508497 O\n0.896931 0.817912 0.008497 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cd-N-O-S",
"density": 2.7023927059714516,
"density_atomic": 0.03912961448644815,
"volume": 460.0096432392397,
"volume_molar": 15.390237903022689,
"formula_full": "Cd2 C2 S2 Br4 N6 O2",
"formula_reduced": "CdCSBr2N3O",
"formula_anonymous": "ABCDE2F3",
"energy": -95.97445897,
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"updated_at": "2021-11-28T01:35:56.435000Z",
"spacegroup": 9
},
{
"id": "mp-1184096",
"created_at": "2022-09-04T14:45:13.389504Z",
"structure_string": "Er2 Cd1 Hg1\n1.0\n0.000000 3.711180 3.711180\n3.711180 0.000000 3.711180\n3.711180 3.711180 0.000000\nEr Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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],
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"formula_full": "Er2 Cd1 Hg1",
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{
"id": "mp-1232212",
"created_at": "2022-09-04T14:39:29.956900Z",
"structure_string": "Yb8 Mg4 Se16\n1.0\n8.910139 -1.866317 0.785355\n-2.216188 7.757693 1.475259\n0.210676 0.241945 11.095650\nYb Mg Se\n8 4 16\ndirect\n0.086167 0.647200 0.623800 Yb\n0.913833 0.352800 0.376200 Yb\n0.197822 0.823373 0.061829 Yb\n0.802178 0.176627 0.938171 Yb\n0.411176 0.619803 0.366037 Yb\n0.588824 0.380198 0.633963 Yb\n0.417336 0.119538 0.360265 Yb\n0.582664 0.880462 0.639735 Yb\n0.090613 0.125658 0.623841 Mg\n0.909387 0.874342 0.376159 Mg\n0.315788 0.445300 0.902075 Mg\n0.684212 0.554700 0.097925 Mg\n0.090596 0.568596 0.897760 Se\n0.909404 0.431404 0.102240 Se\n0.105045 0.089441 0.901842 Se\n0.894955 0.910559 0.098158 Se\n0.154934 0.749992 0.346312 Se\n0.845066 0.250008 0.653688 Se\n0.160014 0.232009 0.369920 Se\n0.839986 0.767991 0.630080 Se\n0.333162 0.014886 0.631670 Se\n0.666838 0.985114 0.368330 Se\n0.328790 0.497779 0.644705 Se\n0.671210 0.502221 0.355295 Se\n0.484566 0.157936 0.086070 Se\n0.515434 0.842064 0.913930 Se\n0.393461 0.581545 0.104203 Se\n0.606539 0.418455 0.895797 Se\n",
"nsites": 28,
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],
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"density": 6.369525613462346,
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"volume": 715.5970413678414,
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"formula_full": "Yb8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
"energy": -122.42504871,
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"spacegroup": 2
},
{
"id": "mp-1078646",
"created_at": "2022-09-04T14:43:58.747421Z",
"structure_string": "K2 Cu1 Cl4 O2\n1.0\n-3.811069 3.811069 3.959144\n3.811069 -3.811069 3.959144\n3.811069 3.811069 -3.959144\nK Cu Cl O\n2 1 4 2\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.211428 0.788572 0.000000 Cl\n0.788572 0.211428 0.000000 Cl\n0.211428 0.211428 0.422856 Cl\n0.788572 0.788572 0.577143 Cl\n0.577617 0.577617 0.000000 O\n0.422383 0.422383 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.2780699140886127,
"density_atomic": 0.03912799519717838,
"volume": 230.0143402350707,
"volume_molar": 15.390874819045859,
"formula_full": "K2 Cu1 Cl4 O2",
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"formula_anonymous": "AB2C2D4",
"energy": -33.13959216,
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"updated_at": "2021-11-28T01:36:11.250000Z",
"spacegroup": 139
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{
"id": "mp-683929",
"created_at": "2022-09-04T14:48:27.856739Z",
"structure_string": "Cs8 Re12 C8 S18 N8\n1.0\n10.045395 0.000000 0.000000\n-2.069590 9.865207 0.000000\n-4.642901 -4.269820 13.926444\nCs Re C S N\n8 12 8 18 8\ndirect\n0.276032 0.350179 0.768344 Cs\n0.901315 0.209336 0.399306 Cs\n0.265200 0.896282 0.304324 Cs\n0.723968 0.649821 0.231656 Cs\n0.734800 0.103718 0.695676 Cs\n0.898190 0.683426 0.907036 Cs\n0.101810 0.316574 0.092964 Cs\n0.098685 0.790664 0.600694 Cs\n0.610865 0.671876 0.498690 Re\n0.491803 0.414488 0.375891 Re\n0.508470 0.859396 0.900813 Re\n0.670626 0.984657 0.083957 Re\n0.670151 0.452762 0.553442 Re\n0.508197 0.585512 0.624109 Re\n0.329374 0.015343 0.916043 Re\n0.491530 0.140604 0.099187 Re\n0.389376 0.860477 0.033466 Re\n0.389135 0.328124 0.501310 Re\n0.610624 0.139523 0.966534 Re\n0.329849 0.547238 0.446558 Re\n0.138530 0.037021 0.822784 C\n0.265500 0.136859 0.508330 C\n0.861470 0.962979 0.177216 C\n0.734500 0.863141 0.491670 C\n0.258309 0.708679 0.071641 C\n0.860253 0.398513 0.617632 C\n0.741691 0.291321 0.928359 C\n0.139747 0.601487 0.382368 C\n0.470548 0.340259 0.208968 S\n0.437923 0.270184 0.982188 S\n0.451649 0.779290 0.563651 S\n0.233115 0.306287 0.339959 S\n0.529452 0.659741 0.791032 S\n0.438400 0.624102 0.337790 S\n0.451852 0.013095 0.800890 S\n0.562077 0.729816 0.017812 S\n0.767314 0.988254 0.956589 S\n0.548148 0.986905 0.199110 S\n0.232686 0.011746 0.043411 S\n0.752598 0.241952 0.137568 S\n0.246687 0.464694 0.563421 S\n0.548351 0.220710 0.436349 S\n0.753313 0.535306 0.436579 S\n0.247402 0.758048 0.862432 S\n0.561600 0.375898 0.662210 S\n0.766885 0.693713 0.660041 S\n0.821526 0.368532 0.905720 N\n0.034117 0.630085 0.341902 N\n0.965638 0.944687 0.228989 N\n0.178474 0.631468 0.094280 N\n0.965883 0.369915 0.658098 N\n0.805470 0.964967 0.483637 N\n0.034362 0.055313 0.771011 N\n0.194530 0.035033 0.516363 N\n",
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},
{
"id": "mp-1195546",
"created_at": "2022-09-04T14:41:56.677693Z",
"structure_string": "Tl10 Ag6 P8 S24\n1.0\n3.794506 13.032798 0.000000\n-3.794506 13.032798 0.000000\n0.000000 4.449639 12.403359\nTl Ag P S\n10 6 8 24\ndirect\n0.234278 0.450116 0.115290 Tl\n0.549884 0.765722 0.384710 Tl\n0.765722 0.549884 0.884710 Tl\n0.450116 0.234278 0.615290 Tl\n0.033278 0.289861 0.227474 Tl\n0.710139 0.966722 0.272526 Tl\n0.966722 0.710139 0.772526 Tl\n0.289861 0.033278 0.727474 Tl\n0.501632 0.498368 0.250000 Tl\n0.498368 0.501632 0.750000 Tl\n0.015392 0.984608 0.250000 Ag\n0.984608 0.015392 0.750000 Ag\n0.034699 0.729327 0.465195 Ag\n0.270673 0.965301 0.034805 Ag\n0.965301 0.270673 0.534805 Ag\n0.729327 0.034699 0.965195 Ag\n0.098906 0.422832 0.424766 P\n0.577168 0.901094 0.075234 P\n0.901094 0.577168 0.575234 P\n0.422832 0.098906 0.924766 P\n0.130261 0.840501 0.007718 P\n0.159499 0.869739 0.492282 P\n0.869739 0.159499 0.992282 P\n0.840501 0.130261 0.507718 P\n0.935848 0.571547 0.303530 S\n0.428453 0.064152 0.196470 S\n0.064152 0.428453 0.696470 S\n0.571547 0.935848 0.803530 S\n0.118528 0.758233 0.165986 S\n0.241767 0.881472 0.334014 S\n0.881472 0.241767 0.834014 S\n0.758233 0.118528 0.665986 S\n0.832565 0.756371 0.032903 S\n0.243629 0.167435 0.467097 S\n0.167435 0.243629 0.967097 S\n0.756371 0.832565 0.532903 S\n0.263164 0.414924 0.389549 S\n0.585076 0.736836 0.110451 S\n0.736836 0.585076 0.610451 S\n0.414924 0.263164 0.889549 S\n0.891284 0.232270 0.088931 S\n0.767730 0.108716 0.411069 S\n0.108716 0.767730 0.911069 S\n0.232270 0.891284 0.588931 S\n0.645203 0.249831 0.044764 S\n0.750169 0.354797 0.455236 S\n0.354797 0.750169 0.955236 S\n0.249831 0.645203 0.544764 S\n",
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"elements": [
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"P",
"S"
],
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"updated_at": "2021-11-28T01:35:36.235000Z",
"spacegroup": 15
}
]
}