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{
"count": 146323,
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"results": [
{
"id": "mp-1197677",
"created_at": "2022-09-04T14:40:07.721222Z",
"structure_string": "Ba4 Mo30 Se38\n1.0\n-4.974866 -8.616722 -0.000000\n4.974866 -8.616722 -0.000000\n-0.000000 -5.744481 19.392933\nBa Mo Se\n4 30 38\ndirect\n0.615114 0.615114 0.154657 Ba\n0.115114 0.115114 0.654657 Ba\n0.384886 0.384886 0.845343 Ba\n0.884886 0.884886 0.345343 Ba\n0.499873 0.684371 0.441897 Mo\n0.684371 0.373859 0.441897 Mo\n0.373859 0.499873 0.441897 Mo\n0.999873 0.873859 0.941897 Mo\n0.873859 0.184371 0.941897 Mo\n0.184371 0.999873 0.941897 Mo\n0.500127 0.315629 0.558103 Mo\n0.315629 0.626141 0.558103 Mo\n0.626141 0.500127 0.558103 Mo\n0.000127 0.126141 0.058103 Mo\n0.126141 0.815629 0.058103 Mo\n0.815629 0.000127 0.058103 Mo\n0.721997 0.858519 0.867574 Mo\n0.858519 0.551910 0.867574 Mo\n0.551910 0.721997 0.867574 Mo\n0.221997 0.051910 0.367574 Mo\n0.051910 0.358519 0.367574 Mo\n0.358519 0.221997 0.367574 Mo\n0.278003 0.141481 0.132426 Mo\n0.141481 0.448090 0.132426 Mo\n0.448090 0.278003 0.132426 Mo\n0.778003 0.948090 0.632426 Mo\n0.948090 0.641481 0.632426 Mo\n0.641481 0.778003 0.632426 Mo\n0.593223 0.906777 0.750000 Mo\n0.906777 0.750000 0.750000 Mo\n0.750000 0.593223 0.750000 Mo\n0.093223 0.250000 0.250000 Mo\n0.250000 0.406777 0.250000 Mo\n0.406777 0.093223 0.250000 Mo\n0.800052 0.556135 0.448777 Se\n0.556135 0.195036 0.448777 Se\n0.195036 0.800052 0.448777 Se\n0.300052 0.695036 0.948777 Se\n0.695036 0.056135 0.948777 Se\n0.056135 0.300052 0.948777 Se\n0.199948 0.443865 0.551223 Se\n0.443865 0.804964 0.551223 Se\n0.804964 0.199948 0.551223 Se\n0.699948 0.304964 0.051223 Se\n0.304964 0.943865 0.051223 Se\n0.943865 0.699948 0.051223 Se\n0.422153 0.031346 0.858588 Se\n0.031346 0.687913 0.858588 Se\n0.687913 0.422153 0.858588 Se\n0.922153 0.187913 0.358588 Se\n0.187913 0.531346 0.358588 Se\n0.531346 0.922153 0.358588 Se\n0.577847 0.968654 0.141412 Se\n0.968654 0.312087 0.141412 Se\n0.312087 0.577847 0.141412 Se\n0.077847 0.812087 0.641412 Se\n0.812087 0.468654 0.641412 Se\n0.468654 0.077847 0.641412 Se\n0.054181 0.445819 0.750000 Se\n0.445819 0.750000 0.750000 Se\n0.750000 0.054181 0.750000 Se\n0.554181 0.250000 0.250000 Se\n0.250000 0.945819 0.250000 Se\n0.945819 0.554181 0.250000 Se\n0.554526 0.554526 0.336422 Se\n0.054526 0.054526 0.836422 Se\n0.445474 0.445474 0.663578 Se\n0.945474 0.945474 0.163578 Se\n0.675579 0.675579 0.973264 Se\n0.175579 0.175579 0.473264 Se\n0.324421 0.324421 0.026736 Se\n0.824421 0.824421 0.526736 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"Se"
],
"chemical_system": "Ba-Mo-Se",
"density": 6.419884180856217,
"density_atomic": 0.04330474990561477,
"volume": 1662.6351648936482,
"volume_molar": 13.906420827104666,
"formula_full": "Ba4 Mo30 Se38",
"formula_reduced": "Ba2Mo15Se19",
"formula_anonymous": "A2B15C19",
"energy": -533.98861537,
"energy_per_atom": -7.416508546805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -516.05261537,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9802432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.707000Z",
"spacegroup": 167
},
{
"id": "mp-1199623",
"created_at": "2022-09-04T14:45:40.068896Z",
"structure_string": "P8 H48 Rh4 C16 O16\n1.0\n5.919510 9.182868 0.000000\n-5.919510 9.182868 0.000000\n0.000000 1.591155 9.663382\nP H Rh C O\n8 48 4 16 16\ndirect\n0.862327 0.137673 0.750000 P\n0.137673 0.862327 0.250000 P\n0.345366 0.654634 0.750000 P\n0.654634 0.345366 0.250000 P\n0.951059 0.737806 0.821949 P\n0.262194 0.048941 0.678051 P\n0.048941 0.262194 0.178051 P\n0.737806 0.951059 0.321949 P\n0.631883 0.183601 0.834202 H\n0.816399 0.368117 0.665798 H\n0.368117 0.816399 0.165798 H\n0.183601 0.631883 0.334202 H\n0.699283 0.055046 0.713980 H\n0.944954 0.300717 0.786020 H\n0.300717 0.944954 0.286020 H\n0.055046 0.699283 0.213980 H\n0.651086 0.227594 0.650545 H\n0.772406 0.348914 0.849455 H\n0.348914 0.772406 0.349455 H\n0.227594 0.651086 0.150545 H\n0.582198 0.612856 0.742926 H\n0.387144 0.417802 0.757074 H\n0.417802 0.387144 0.257074 H\n0.612856 0.582198 0.242926 H\n0.501469 0.724208 0.599100 H\n0.275792 0.498531 0.900900 H\n0.498531 0.275792 0.400900 H\n0.724208 0.501469 0.099100 H\n0.548908 0.546123 0.602352 H\n0.453877 0.451092 0.897648 H\n0.451092 0.453877 0.397648 H\n0.546123 0.548908 0.102352 H\n0.098068 0.529167 0.729464 H\n0.470833 0.901932 0.770536 H\n0.901932 0.470833 0.270536 H\n0.529167 0.098068 0.229464 H\n0.924671 0.561448 0.723822 H\n0.438552 0.075329 0.776178 H\n0.075329 0.438552 0.276178 H\n0.561448 0.924671 0.223822 H\n0.000176 0.498322 0.883004 H\n0.501678 0.999824 0.616996 H\n0.999824 0.501678 0.116996 H\n0.498322 0.000176 0.383004 H\n0.754299 0.885512 0.950525 H\n0.114488 0.245701 0.549475 H\n0.245701 0.114488 0.049475 H\n0.885512 0.754299 0.450525 H\n0.781909 0.712864 0.994203 H\n0.287136 0.218091 0.505797 H\n0.218091 0.287136 0.005797 H\n0.712864 0.781909 0.494203 H\n0.710104 0.796825 0.836198 H\n0.203175 0.289896 0.663802 H\n0.289896 0.203175 0.163802 H\n0.796825 0.710104 0.336198 H\n0.099875 0.888265 0.625558 Rh\n0.111735 0.900125 0.874442 Rh\n0.900125 0.111735 0.374442 Rh\n0.888265 0.099875 0.125558 Rh\n0.693905 0.152589 0.736786 C\n0.847411 0.306095 0.763214 C\n0.306095 0.847411 0.263214 C\n0.152589 0.693905 0.236786 C\n0.510805 0.632154 0.665714 C\n0.367846 0.489195 0.834286 C\n0.489195 0.367846 0.334286 C\n0.632154 0.510805 0.165714 C\n0.998435 0.564520 0.787616 C\n0.435480 0.001565 0.712384 C\n0.001565 0.435480 0.212384 C\n0.564520 0.998435 0.287616 C\n0.782360 0.788672 0.908215 C\n0.211328 0.217640 0.591785 C\n0.217640 0.211328 0.091785 C\n0.788672 0.782360 0.408215 C\n0.953166 0.086367 0.615542 O\n0.913633 0.046834 0.884458 O\n0.046834 0.913633 0.384458 O\n0.086367 0.953166 0.115542 O\n0.244814 0.689969 0.639438 O\n0.310031 0.755186 0.860562 O\n0.755186 0.310031 0.360562 O\n0.689969 0.244814 0.139438 O\n0.943837 0.824011 0.682201 O\n0.175989 0.056163 0.817799 O\n0.056163 0.175989 0.317799 O\n0.824011 0.943837 0.182201 O\n0.048106 0.740821 0.921012 O\n0.259179 0.951894 0.578988 O\n0.951894 0.259179 0.078988 O\n0.740821 0.048106 0.421012 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"P",
"H",
"Rh",
"C",
"O"
],
"chemical_system": "C-H-O-P-Rh",
"density": 1.8271184898392292,
"density_atomic": 0.08757186194402164,
"volume": 1050.565763450467,
"volume_molar": 6.876798809929975,
"formula_full": "P8 H48 Rh4 C16 O16",
"formula_reduced": "P2H12Rh(CO)4",
"formula_anonymous": "AB2C4D4E12",
"energy": -527.0621341,
"energy_per_atom": -5.728936240217391,
"energy_above_hull": null,
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"energy_uncorrected": -516.0701341,
"band_gap": 1.1960000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0004913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.168000Z",
"spacegroup": 15
},
{
"id": "mp-1172915",
"created_at": "2022-09-04T14:45:00.015083Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n10.378672 0.000000 0.000000\n0.000000 9.071345 0.000000\n0.000000 0.192884 9.418851\nLi Cr P O\n4 4 16 48\ndirect\n0.817889 0.894120 0.752139 Li\n0.168685 0.385896 0.749340 Li\n0.668685 0.614104 0.250660 Li\n0.317889 0.105880 0.247861 Li\n0.290145 0.746300 0.265098 Cr\n0.710901 0.255193 0.236210 Cr\n0.790145 0.253700 0.734902 Cr\n0.210901 0.744807 0.763790 Cr\n0.107225 0.538463 0.037074 P\n0.612156 0.736710 0.553464 P\n0.112156 0.263290 0.446536 P\n0.018493 0.754868 0.485327 P\n0.982297 0.246154 0.016623 P\n0.385889 0.941448 0.538162 P\n0.518493 0.245132 0.514673 P\n0.393939 0.539545 0.544334 P\n0.885889 0.058552 0.461838 P\n0.389075 0.256924 0.948398 P\n0.607225 0.461537 0.962926 P\n0.893939 0.460455 0.455666 P\n0.889075 0.743076 0.051602 P\n0.113403 0.938252 0.043646 P\n0.613403 0.061748 0.956354 P\n0.482297 0.753846 0.983377 P\n0.910967 0.634378 0.447843 O\n0.727973 0.076730 0.855221 O\n0.878568 0.775254 0.897906 O\n0.272393 0.910027 0.633832 O\n0.005686 0.141387 0.397214 O\n0.378568 0.224746 0.102094 O\n0.997742 0.854198 0.119029 O\n0.787520 0.424814 0.350665 O\n0.227973 0.923270 0.144779 O\n0.031529 0.412652 0.396877 O\n0.129387 0.748530 0.384247 O\n0.865584 0.084181 0.619950 O\n0.778759 0.740099 0.150132 O\n0.048593 0.746859 0.642083 O\n0.634799 0.104057 0.107781 O\n0.871239 0.408189 0.606636 O\n0.951266 0.260924 0.860111 O\n0.927908 0.891990 0.446084 O\n0.636412 0.429644 0.119632 O\n0.410967 0.365622 0.552157 O\n0.531529 0.587348 0.603123 O\n0.705554 0.405848 0.860156 O\n0.373126 0.748554 0.880240 O\n0.278759 0.259901 0.849868 O\n0.205554 0.594152 0.139844 O\n0.221618 0.245728 0.347968 O\n0.287520 0.575186 0.649335 O\n0.721618 0.754272 0.652032 O\n0.965175 0.585963 0.077455 O\n0.371239 0.591811 0.393364 O\n0.451266 0.739076 0.139889 O\n0.624337 0.738337 0.397468 O\n0.772393 0.089973 0.366168 O\n0.465175 0.414037 0.922545 O\n0.427908 0.108010 0.553916 O\n0.591785 0.635739 0.942629 O\n0.068970 0.104780 0.049543 O\n0.497742 0.145802 0.880971 O\n0.091785 0.364261 0.057371 O\n0.568970 0.895220 0.950457 O\n0.134799 0.895943 0.892219 O\n0.548593 0.253141 0.357917 O\n0.505686 0.858613 0.602786 O\n0.365584 0.915819 0.380050 O\n0.873126 0.251446 0.119760 O\n0.629387 0.251470 0.615753 O\n0.136412 0.570356 0.880368 O\n0.124337 0.261663 0.602532 O\n",
"nsites": 72,
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"elements": [
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"Cr",
"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.8075414717639413,
"density_atomic": 0.08119346924852278,
"volume": 886.7708285701804,
"volume_molar": 7.417026043765911,
"formula_full": "Li4 Cr4 P16 O48",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -557.05029299,
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"updated_at": "2021-11-28T01:36:50.139000Z",
"spacegroup": 4
},
{
"id": "mp-849585",
"created_at": "2022-09-04T14:44:06.040071Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.811388 0.000000 0.000000\n-2.725121 8.443835 0.000000\n-1.548874 -2.192716 10.123564\nLi Mn B O\n10 12 12 36\ndirect\n0.207457 0.913725 0.189246 Li\n0.906305 0.187880 0.205872 Li\n0.505804 0.522748 0.227316 Li\n0.455431 0.152571 0.438756 Li\n0.152526 0.437201 0.452581 Li\n0.703858 0.405865 0.690030 Li\n0.399460 0.683570 0.704926 Li\n0.013612 0.028822 0.733800 Li\n0.659893 0.938661 0.953300 Li\n0.258890 0.278859 0.981236 Li\n0.820104 0.805527 0.189631 Mn\n0.523637 0.167453 0.151924 Mn\n0.146496 0.537658 0.155744 Mn\n0.769336 0.425279 0.410459 Mn\n0.418099 0.767444 0.414304 Mn\n0.068873 0.060173 0.436490 Mn\n0.015433 0.665402 0.659941 Mn\n0.655023 0.022411 0.660018 Mn\n0.323111 0.307738 0.685007 Mn\n0.271760 0.908849 0.905401 Mn\n0.899311 0.277561 0.909152 Mn\n0.591016 0.564262 0.926279 Mn\n0.464047 0.791693 0.124004 B\n0.797418 0.471668 0.133429 B\n0.002867 0.006085 0.005079 B\n0.246262 0.253725 0.250945 B\n0.707192 0.044914 0.362817 B\n0.041247 0.702515 0.366946 B\n0.489835 0.487156 0.499002 B\n0.290206 0.952054 0.622798 B\n0.957674 0.292893 0.624801 B\n0.744162 0.752783 0.749178 B\n0.219119 0.540994 0.881779 B\n0.542213 0.206545 0.877546 B\n0.873629 0.984375 0.073050 O\n0.479039 0.915597 0.058114 O\n0.105337 0.918178 0.019020 O\n0.814960 0.604781 0.073734 O\n0.574285 0.707468 0.127106 O\n0.909444 0.388847 0.124169 O\n0.336520 0.747382 0.191719 O\n0.673340 0.423255 0.199733 O\n0.275170 0.369257 0.172017 O\n0.812609 0.956715 0.343818 O\n0.043375 0.825597 0.295578 O\n0.722296 0.175402 0.302767 O\n0.339725 0.152006 0.259324 O\n0.940105 0.668592 0.451849 O\n0.147548 0.613490 0.346189 O\n0.518419 0.589488 0.412395 O\n0.122753 0.238270 0.321940 O\n0.593613 0.004769 0.440941 O\n0.974133 0.413922 0.553688 O\n0.578263 0.381552 0.511131 O\n0.395755 0.863582 0.611488 O\n0.368774 0.484768 0.572315 O\n0.794819 0.882246 0.689719 O\n0.298723 0.074655 0.552276 O\n0.815372 0.634138 0.743909 O\n0.838581 0.263186 0.700187 O\n0.178243 0.919946 0.704205 O\n0.058877 0.199162 0.621855 O\n0.616363 0.741557 0.818540 O\n0.219969 0.658302 0.809484 O\n0.556079 0.329928 0.807625 O\n0.324550 0.453994 0.874183 O\n0.649499 0.120453 0.871719 O\n0.423277 0.170774 0.952534 O\n0.107014 0.501907 0.964404 O\n0.030989 0.122532 0.926597 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.162240494068669,
"density_atomic": 0.09293526543437135,
"volume": 753.2124610913423,
"volume_molar": 6.479930661254409,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.83254494,
"energy_per_atom": -8.011893499142857,
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"updated_at": "2021-11-28T01:36:38.365000Z",
"spacegroup": 1
},
{
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{
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{
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}