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{
"id": "mp-1210746",
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"structure_string": "Mn1 Co3 C1\n1.0\n3.754344 0.000000 0.000000\n0.000000 3.754344 0.000000\n0.000000 0.000000 3.754344\nMn Co C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 C\n",
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{
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{
"id": "mp-1101225",
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"structure_string": "V4 Fe2 P6 O24\n1.0\n7.376334 -4.324928 0.000000\n7.376334 4.324928 0.000000\n4.840522 0.000000 7.048734\nV Fe P O\n4 2 6 24\ndirect\n0.642725 0.642725 0.642725 V\n0.142725 0.142725 0.142725 V\n0.857275 0.857275 0.857275 V\n0.357275 0.357275 0.357275 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.958448 0.250000 0.541552 P\n0.541552 0.958448 0.250000 P\n0.250000 0.541552 0.958448 P\n0.750000 0.458448 0.041552 P\n0.458448 0.041552 0.750000 P\n0.041552 0.750000 0.458448 P\n0.505372 0.118649 0.309200 O\n0.309200 0.505372 0.118649 O\n0.118649 0.309200 0.505372 O\n0.941934 0.087363 0.737262 O\n0.994628 0.190800 0.381351 O\n0.762738 0.412637 0.558066 O\n0.737262 0.941934 0.087363 O\n0.558066 0.762738 0.412637 O\n0.809200 0.618649 0.005372 O\n0.412637 0.558066 0.762738 O\n0.912637 0.262738 0.058066 O\n0.618649 0.005372 0.809200 O\n0.381351 0.994628 0.190800 O\n0.087363 0.737262 0.941934 O\n0.587363 0.441934 0.237262 O\n0.190800 0.381351 0.994628 O\n0.441934 0.237262 0.587363 O\n0.262738 0.058066 0.912637 O\n0.237262 0.587363 0.441934 O\n0.005372 0.809200 0.618649 O\n0.058066 0.912637 0.262738 O\n0.881351 0.690800 0.494628 O\n0.690800 0.494628 0.881351 O\n0.494628 0.881351 0.690800 O\n",
"nsites": 36,
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],
"chemical_system": "Fe-O-P-V",
"density": 3.268671108516721,
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"volume": 449.7390235494577,
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"formula_full": "V4 Fe2 P6 O24",
"formula_reduced": "V2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
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"spacegroup": 167
},
{
"id": "mp-1185619",
"created_at": "2022-09-04T14:48:11.907403Z",
"structure_string": "Mg1 Zn2 Rh1\n1.0\n0.000000 3.105535 3.105535\n3.105535 0.000000 3.105535\n3.105535 3.105535 0.000000\nMg Zn Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n",
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"updated_at": "2021-11-28T01:38:45.603000Z",
"spacegroup": 225
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{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Al-C-Ca-Na-O-Si",
"density": 2.231176975549979,
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"formula_full": "Na6 Ca2 Al6 Si6 C2 O30",
"formula_reduced": "Na3CaAl3Si3CO15",
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{
"id": "mp-1233419",
"created_at": "2022-09-04T14:48:11.915815Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n7.054528 -0.283615 3.532631\n-2.061932 6.752426 3.532631\n0.055986 0.072540 7.581029\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.777506 0.222494 0.750000 Rb\n0.257635 0.742365 0.250000 Rb\n0.233811 0.766189 0.750000 Nd\n0.747629 0.252371 0.250000 Nd\n0.007009 0.992991 0.250000 Mg\n0.694162 0.716693 0.789215 W\n0.716533 0.695313 0.284223 W\n0.304687 0.283467 0.215777 W\n0.283307 0.305838 0.710785 W\n0.572052 0.366166 0.498276 O\n0.192717 0.027208 0.845823 O\n0.066910 0.378121 0.867934 O\n0.388205 0.074661 0.369506 O\n0.798787 0.681191 0.508955 O\n0.318809 0.201213 0.991045 O\n0.621879 0.933090 0.632066 O\n0.425147 0.625425 0.529531 O\n0.021002 0.209378 0.322993 O\n0.790622 0.978998 0.177007 O\n0.374575 0.574853 0.970469 O\n0.925339 0.611795 0.130494 O\n0.236668 0.353286 0.467557 O\n0.646714 0.763332 0.032443 O\n0.972792 0.807283 0.654177 O\n0.633834 0.427948 0.001724 O\n",
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{
"id": "mp-1026580",
"created_at": "2022-09-04T14:48:11.921057Z",
"structure_string": "Sr1 Mg14 Bi1\n1.0\n6.627972 0.070796 0.000000\n-3.252675 5.633798 0.000000\n0.000000 0.000000 10.625606\nSr Mg Bi\n1 14 1\ndirect\n0.165763 0.332881 0.125000 Sr\n0.165046 0.332522 0.625000 Mg\n0.163468 0.831733 0.625000 Mg\n0.665259 0.328172 0.125000 Mg\n0.667453 0.335207 0.625000 Mg\n0.665259 0.837086 0.125000 Mg\n0.667453 0.832245 0.625000 Mg\n0.339969 0.167830 0.389196 Mg\n0.339969 0.167830 0.860804 Mg\n0.339969 0.672140 0.389196 Mg\n0.339969 0.672140 0.860804 Mg\n0.825343 0.162672 0.385590 Mg\n0.825343 0.162672 0.864410 Mg\n0.827774 0.663888 0.376472 Mg\n0.827774 0.663888 0.873528 Mg\n0.174189 0.837094 0.125000 Bi\n",
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{
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"structure_string": "K16 Tl22 Pd1\n1.0\n17.755741 -5.158751 0.000000\n17.755741 5.158751 0.000000\n16.256918 0.000000 8.808613\nK Tl Pd\n16 22 1\ndirect\n0.925691 0.156606 0.600749 K\n0.600749 0.925691 0.156606 K\n0.156606 0.600749 0.925691 K\n0.104128 0.647697 0.436529 K\n0.436529 0.104128 0.647697 K\n0.647697 0.436529 0.104128 K\n0.563471 0.352303 0.895872 K\n0.895872 0.563471 0.352303 K\n0.352303 0.895872 0.563471 K\n0.399251 0.843394 0.074309 K\n0.074309 0.399251 0.843394 K\n0.843394 0.074309 0.399251 K\n0.172410 0.172410 0.172410 K\n0.672550 0.672550 0.672550 K\n0.327450 0.327450 0.327450 K\n0.827590 0.827590 0.827590 K\n0.732630 0.267370 0.000000 Tl\n0.000000 0.732630 0.267370 Tl\n0.267370 0.000000 0.732630 Tl\n0.500000 0.717994 0.282006 Tl\n0.282006 0.500000 0.717994 Tl\n0.717994 0.282006 0.500000 Tl\n0.832661 0.521091 0.240451 Tl\n0.240451 0.832661 0.521091 Tl\n0.521091 0.240451 0.832661 Tl\n0.753986 0.023792 0.316210 Tl\n0.316210 0.753986 0.023792 Tl\n0.023792 0.316210 0.753986 Tl\n0.683790 0.976208 0.246014 Tl\n0.246014 0.683790 0.976208 Tl\n0.976208 0.246014 0.683790 Tl\n0.759549 0.478909 0.167339 Tl\n0.167339 0.759549 0.478909 Tl\n0.478909 0.167339 0.759549 Tl\n0.945390 0.945390 0.945390 Tl\n0.448431 0.448431 0.448431 Tl\n0.551569 0.551569 0.551569 Tl\n0.054610 0.054610 0.054610 Tl\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.818715 -0.001365 -0.067842\n-2.910540 5.041203 0.135683\n-0.109849 0.190264 9.670854\nLi Mn Cu O\n4 6 2 16\ndirect\n0.333405 0.657435 0.890539 Li\n0.999610 0.012990 0.996575 Li\n0.000390 0.013380 0.496575 Li\n0.666595 0.324030 0.390539 Li\n0.167702 0.832382 0.215494 Mn\n0.170619 0.338775 0.214448 Mn\n0.662933 0.830267 0.215187 Mn\n0.337067 0.167335 0.715187 Mn\n0.832298 0.664680 0.715494 Mn\n0.829381 0.168156 0.714448 Mn\n0.332559 0.669002 0.493812 Cu\n0.667441 0.336443 0.993812 Cu\n0.156879 0.849303 0.607637 O\n0.036086 0.508750 0.330575 O\n0.332860 0.675076 0.108373 O\n0.000337 0.994057 0.312134 O\n0.999663 0.993720 0.812134 O\n0.159391 0.325030 0.604541 O\n0.481475 0.953865 0.335191 O\n0.484511 0.506034 0.324202 O\n0.316293 0.164514 0.105212 O\n0.683707 0.848221 0.605212 O\n0.518525 0.472390 0.835191 O\n0.515489 0.021523 0.824202 O\n0.667140 0.342217 0.608373 O\n0.843121 0.692423 0.107637 O\n0.963914 0.472664 0.830575 O\n0.840609 0.165638 0.104541 O\n",
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.337325932897011,
"density_atomic": 0.09876902938085072,
"volume": 283.4896746026809,
"volume_molar": 6.097195444514077,
"formula_full": "Li4 Mn6 Cu2 O16",
"formula_reduced": "Li2Mn3CuO8",
"formula_anonymous": "AB2C3D8",
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"energy_per_atom": -7.176255325357142,
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"updated_at": "2021-11-28T01:38:33.655000Z",
"spacegroup": 9
},
{
"id": "mp-1196508",
"created_at": "2022-09-04T14:48:11.948823Z",
"structure_string": "Cr2 H12 C6 S12 N6\n1.0\n5.753271 -6.839913 0.000000\n5.753271 6.839913 0.000000\n-2.378522 0.000000 8.615519\nCr H C S N\n2 12 6 12 6\ndirect\n0.247639 0.247639 0.247639 Cr\n0.752361 0.752361 0.752361 Cr\n0.317769 0.658537 0.972509 H\n0.972509 0.317769 0.658537 H\n0.658537 0.972509 0.317769 H\n0.682231 0.341463 0.027491 H\n0.027491 0.682231 0.341462 H\n0.341463 0.027491 0.682231 H\n0.268822 0.498837 0.818827 H\n0.818827 0.268822 0.498837 H\n0.498837 0.818827 0.268822 H\n0.731178 0.501163 0.181173 H\n0.181173 0.731178 0.501163 H\n0.501163 0.181173 0.731178 H\n0.270620 0.447547 0.034515 C\n0.034515 0.270620 0.447547 C\n0.447547 0.034515 0.270620 C\n0.729380 0.552453 0.965485 C\n0.965485 0.729380 0.552453 C\n0.552453 0.965485 0.729380 C\n0.305772 0.517080 0.231034 S\n0.231034 0.305772 0.517080 S\n0.517080 0.231034 0.305772 S\n0.694228 0.482920 0.768966 S\n0.768966 0.694228 0.482920 S\n0.482920 0.768966 0.694228 S\n0.216502 0.250140 0.975547 S\n0.975547 0.216502 0.250140 S\n0.250140 0.975547 0.216502 S\n0.783498 0.749860 0.024453 S\n0.024453 0.783498 0.749860 S\n0.749860 0.024453 0.783498 S\n0.285927 0.541527 0.934773 N\n0.934773 0.285927 0.541527 N\n0.541527 0.934773 0.285927 N\n0.714073 0.458473 0.065227 N\n0.065227 0.714073 0.458473 N\n0.458473 0.065227 0.714073 N\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cr-H-N-S",
"density": 1.6088628710094228,
"density_atomic": 0.05604111239768421,
"volume": 678.0736208507217,
"volume_molar": 10.745933658962937,
"formula_full": "Cr2 H12 C6 S12 N6",
"formula_reduced": "CrH6C3(S2N)3",
"formula_anonymous": "AB3C3D6E6",
"energy": -230.12286911000004,
"energy_per_atom": -6.055864976578948,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -221.92086911,
"band_gap": 1.8989000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0032606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.636000Z",
"spacegroup": 148
},
{
"id": "mp-1177559",
"created_at": "2022-09-04T14:48:11.956338Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.849917 0.000000 0.000000\n0.000000 8.617690 0.000000\n0.000000 0.665638 12.268516\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.008185 0.003052 0.006520 Li\n0.107708 0.979939 0.243839 Li\n0.991815 0.003052 0.506520 Li\n0.892292 0.979939 0.743839 Li\n0.804602 0.275587 0.061347 Li\n0.195398 0.275587 0.561347 Li\n0.506061 0.509329 0.998848 Li\n0.406597 0.507525 0.262795 Li\n0.493939 0.509329 0.498848 Li\n0.593403 0.507525 0.762795 Li\n0.800467 0.718018 0.442587 Li\n0.199533 0.718018 0.942587 Li\n0.002346 0.712180 0.142349 Mn\n0.997654 0.712180 0.642349 Mn\n0.498930 0.795062 0.354498 Mn\n0.501070 0.795062 0.854498 Mn\n0.500346 0.211466 0.144868 V\n0.499654 0.211466 0.644868 V\n0.997062 0.286401 0.354338 V\n0.002938 0.286401 0.854338 V\n0.805116 0.004155 0.249079 P\n0.194884 0.004155 0.749079 P\n0.352479 0.163327 0.394712 P\n0.647521 0.163327 0.894712 P\n0.151315 0.350802 0.098317 P\n0.848685 0.350802 0.598317 P\n0.709621 0.496880 0.250129 P\n0.290379 0.496880 0.750129 P\n0.142487 0.647884 0.396747 P\n0.857513 0.647884 0.896747 P\n0.359131 0.839419 0.106735 P\n0.640869 0.839419 0.606735 P\n0.424213 0.002880 0.111947 O\n0.575787 0.002880 0.611947 O\n0.915045 0.076720 0.335576 O\n0.084955 0.076720 0.835576 O\n0.703856 0.130572 0.192838 O\n0.296144 0.130572 0.692838 O\n0.173766 0.166359 0.410155 O\n0.826234 0.166359 0.910155 O\n0.401655 0.258258 0.290937 O\n0.060817 0.253190 0.015347 O\n0.407045 0.254000 0.493235 O\n0.598345 0.258258 0.790937 O\n0.939183 0.253190 0.515347 O\n0.095008 0.279245 0.211097 O\n0.592955 0.254000 0.993235 O\n0.904992 0.279245 0.711097 O\n0.323167 0.329341 0.083182 O\n0.676833 0.329341 0.583182 O\n0.812709 0.367530 0.307146 O\n0.187291 0.367530 0.807146 O\n0.603888 0.427216 0.163798 O\n0.396112 0.427216 0.663798 O\n0.082327 0.477592 0.398316 O\n0.917673 0.477592 0.898316 O\n0.120543 0.524294 0.084034 O\n0.879457 0.524294 0.584034 O\n0.611730 0.559447 0.341753 O\n0.388270 0.559447 0.841753 O\n0.810751 0.615268 0.190384 O\n0.189249 0.615268 0.690384 O\n0.313981 0.631576 0.411734 O\n0.686019 0.631576 0.911734 O\n0.093779 0.737869 0.289443 O\n0.410395 0.745686 0.009117 O\n0.906221 0.737869 0.789443 O\n0.059690 0.742670 0.483597 O\n0.400534 0.738358 0.209421 O\n0.589605 0.745686 0.509117 O\n0.940310 0.742670 0.983597 O\n0.599466 0.738358 0.709421 O\n0.182413 0.861900 0.092664 O\n0.817587 0.861900 0.592664 O\n0.720867 0.875503 0.313493 O\n0.279133 0.875503 0.813493 O\n0.913463 0.949313 0.159754 O\n0.086537 0.949313 0.659754 O\n0.394863 0.994187 0.393329 O\n0.605137 0.994187 0.893329 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9219979296324228,
"density_atomic": 0.0855003491768828,
"volume": 935.6686934049392,
"volume_molar": 7.043410720512284,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.18143165,
"energy_per_atom": -7.589767895625,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.2035,
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"updated_at": "2021-11-28T01:38:24.528000Z",
"spacegroup": 7
}
]
}