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{
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"results": [
{
"id": "mp-772315",
"created_at": "2022-09-04T14:40:58.568877Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.818088 0.000000 0.000000\n-0.048259 8.960321 0.000000\n-0.026946 -0.036483 10.335596\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.251959 0.083726 0.120030 Na\n0.252390 0.082959 0.620157 Na\n0.000422 0.258653 0.376440 Na\n0.499755 0.258247 0.376511 Na\n0.002283 0.258553 0.875967 Na\n0.501670 0.741453 0.125193 Na\n0.998474 0.741292 0.124815 Na\n0.502005 0.741663 0.622643 Na\n0.998072 0.741286 0.622436 Na\n0.747632 0.917057 0.879467 Na\n0.488598 0.269897 0.880277 Li\n0.749921 0.915421 0.378217 Li\n0.747662 0.360564 0.109884 Mn\n0.749081 0.360218 0.612059 Mn\n0.250208 0.639528 0.389237 Mn\n0.249531 0.638241 0.888269 Mn\n0.249725 0.410914 0.147095 P\n0.253242 0.408803 0.649682 P\n0.750046 0.593882 0.351178 P\n0.745716 0.586124 0.850552 P\n0.749215 0.058990 0.136018 C\n0.748858 0.055519 0.629148 C\n0.250089 0.940133 0.367923 C\n0.256031 0.943835 0.868401 C\n0.249154 0.084111 0.357312 O\n0.267812 0.088633 0.858696 O\n0.748566 0.118167 0.021092 O\n0.749549 0.108535 0.511901 O\n0.748221 0.145631 0.237412 O\n0.746512 0.146320 0.728541 O\n0.064868 0.318982 0.107006 O\n0.430972 0.318670 0.102629 O\n0.067056 0.317823 0.610431 O\n0.433680 0.317808 0.603978 O\n0.253009 0.428413 0.297847 O\n0.750289 0.436694 0.413947 O\n0.262384 0.422958 0.801102 O\n0.735684 0.425222 0.907714 O\n0.249787 0.569305 0.087417 O\n0.749343 0.571631 0.200993 O\n0.250234 0.567968 0.590740 O\n0.748621 0.571623 0.699948 O\n0.568899 0.688979 0.390955 O\n0.932402 0.689253 0.391102 O\n0.566100 0.681278 0.892058 O\n0.931927 0.673986 0.894632 O\n0.250451 0.855671 0.264802 O\n0.249541 0.859950 0.765054 O\n0.250785 0.877514 0.481404 O\n0.249913 0.880238 0.981265 O\n0.750822 0.915123 0.151226 O\n0.750833 0.912559 0.647197 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849295198974173,
"density_atomic": 0.08235342158755567,
"volume": 631.4248879715966,
"volume_molar": 7.312556836023434,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.85231565,
"energy_per_atom": -7.189467608653846,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -347.94431565,
"band_gap": 3.3704,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:00.243000Z",
"spacegroup": 1
},
{
"id": "mp-977568",
"created_at": "2022-09-04T14:40:58.569950Z",
"structure_string": "Zr1 Sn1 Pd2\n1.0\n0.000000 3.324503 3.324503\n3.324503 0.000000 3.324503\n3.324503 3.324503 0.000000\nZr Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
"Zr",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Zr",
"density": 9.553162939982037,
"density_atomic": 0.054431438023784404,
"volume": 73.48694330383402,
"volume_molar": 11.0637179149457,
"formula_full": "Zr1 Sn1 Pd2",
"formula_reduced": "ZrSnPd2",
"formula_anonymous": "ABC2",
"energy": -25.86086329,
"energy_per_atom": -6.4652158225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -25.86086329,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0001081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.087000Z",
"spacegroup": 225
},
{
"id": "mp-1176304",
"created_at": "2022-09-04T14:40:58.573452Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.899390 5.122144 0.000000\n-2.899390 5.122144 0.000000\n0.000000 3.539763 9.703664\nLi Mn Co O\n9 2 5 16\ndirect\n0.746701 0.255848 0.758855 Li\n0.744152 0.253299 0.241145 Li\n0.247482 0.247482 0.760976 Li\n0.261785 0.261785 0.235329 Li\n0.738215 0.738215 0.764671 Li\n0.752518 0.752518 0.239024 Li\n0.255848 0.746701 0.758855 Li\n0.253299 0.744152 0.241145 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.885873 0.357091 0.885586 O\n0.871445 0.359958 0.388391 O\n0.360439 0.360439 0.888536 O\n0.359989 0.359989 0.384271 O\n0.882365 0.882365 0.884497 O\n0.880315 0.880315 0.388753 O\n0.357091 0.885873 0.885586 O\n0.359958 0.871445 0.388391 O\n0.640042 0.128555 0.611609 O\n0.642909 0.114127 0.114414 O\n0.119685 0.119685 0.611247 O\n0.117635 0.117635 0.115503 O\n0.640011 0.640011 0.615729 O\n0.639561 0.639561 0.111464 O\n0.128555 0.640042 0.611609 O\n0.114127 0.642909 0.114414 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165470935018833,
"density_atomic": 0.11102628594996201,
"volume": 288.2200347980833,
"volume_molar": 5.424067560644237,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.63495966,
"energy_per_atom": -6.519842489375,
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"updated_at": "2021-11-28T01:35:09.878000Z",
"spacegroup": 12
},
{
"id": "mp-1201081",
"created_at": "2022-09-04T14:40:58.577731Z",
"structure_string": "Al1 Cr1 Mo6 H38 O40\n1.0\n6.840800 -0.087076 -0.810524\n-2.783905 10.882548 -2.314075\n0.081153 -0.021175 11.966647\nAl Cr Mo H O\n1 1 6 38 40\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n0.625922 0.829388 0.099520 Mo\n0.374078 0.170612 0.900480 Mo\n0.656574 0.753802 0.817325 Mo\n0.343426 0.246198 0.182675 Mo\n0.025202 0.929718 0.709040 Mo\n0.974798 0.070282 0.290960 Mo\n0.704183 0.087284 0.085325 H\n0.295817 0.912716 0.914675 H\n0.959000 0.764600 0.016478 H\n0.041000 0.235400 0.983522 H\n0.721236 0.015915 0.841180 H\n0.278764 0.984085 0.158820 H\n0.749359 0.612477 0.427024 H\n0.250641 0.387523 0.572976 H\n0.973006 0.682757 0.413100 H\n0.026994 0.317243 0.586900 H\n0.030871 0.351105 0.309253 H\n0.969129 0.648895 0.690747 H\n0.929067 0.454505 0.271025 H\n0.070933 0.545495 0.728975 H\n0.657560 0.341621 0.417913 H\n0.342440 0.658379 0.582087 H\n0.649197 0.405253 0.553324 H\n0.350803 0.594747 0.446676 H\n0.988783 0.800465 0.294508 H\n0.011217 0.199535 0.705492 H\n0.206053 0.786427 0.337258 H\n0.793947 0.213573 0.662742 H\n0.803466 0.270110 0.892132 H\n0.196534 0.729890 0.107868 H\n0.875916 0.374502 0.009464 H\n0.124084 0.625498 0.990536 H\n0.892885 0.554043 0.119237 H\n0.107115 0.445957 0.880763 H\n0.680070 0.464704 0.116754 H\n0.319930 0.535296 0.883246 H\n0.467442 0.559211 0.281497 H\n0.532558 0.440789 0.718503 H\n0.516399 0.700269 0.355834 H\n0.483601 0.299731 0.644166 H\n0.539234 0.914720 0.357607 H\n0.460766 0.085280 0.642393 H\n0.462757 0.885398 0.470412 H\n0.537243 0.114602 0.529588 H\n0.790189 0.032361 0.099662 O\n0.209811 0.967639 0.900338 O\n0.848184 0.890993 0.230790 O\n0.151816 0.109007 0.769210 O\n0.424856 0.879582 0.157687 O\n0.575144 0.120418 0.842313 O\n0.579322 0.674941 0.101872 O\n0.420678 0.325059 0.898128 O\n0.875368 0.821868 0.994331 O\n0.124632 0.178132 0.005669 O\n0.509139 0.817075 0.937181 O\n0.490861 0.182925 0.062819 O\n0.622220 0.599895 0.826259 O\n0.377780 0.400105 0.173741 O\n0.483084 0.747307 0.697610 O\n0.516916 0.252693 0.302390 O\n0.904495 0.770196 0.746390 O\n0.095505 0.229804 0.253610 O\n0.814039 0.961579 0.848207 O\n0.185961 0.038421 0.151793 O\n0.837624 0.937093 0.604095 O\n0.162376 0.062907 0.395905 O\n0.216126 0.893132 0.636766 O\n0.783874 0.106868 0.363234 O\n0.894570 0.628489 0.460809 O\n0.105430 0.371511 0.539191 O\n0.992640 0.430612 0.338669 O\n0.007360 0.569388 0.661331 O\n0.735319 0.402960 0.490769 O\n0.264681 0.597040 0.509231 O\n0.060402 0.742207 0.318789 O\n0.939598 0.257793 0.681211 O\n0.924252 0.326867 0.943225 O\n0.075748 0.673133 0.056775 O\n0.825660 0.471573 0.129348 O\n0.174340 0.528427 0.870652 O\n0.514201 0.614371 0.359710 O\n0.485799 0.385629 0.640290 O\n0.461930 0.849693 0.389056 O\n0.538070 0.150307 0.610944 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Al",
"Cr",
"Mo",
"H",
"O"
],
"chemical_system": "Al-Cr-H-Mo-O",
"density": 2.4916148419899624,
"density_atomic": 0.09681311798128202,
"volume": 888.3093716352298,
"volume_molar": 6.2203768307145415,
"formula_full": "Al1 Cr1 Mo6 H38 O40",
"formula_reduced": "AlCrMo6(H19O20)2",
"formula_anonymous": "ABC6D38E40",
"energy": -538.08748272,
"energy_per_atom": -6.256831194418605,
"energy_above_hull": null,
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"energy_uncorrected": -489.39648272,
"band_gap": 3.412,
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"updated_at": "2021-11-28T01:35:00.139000Z",
"spacegroup": 2
},
{
"id": "mp-1095701",
"created_at": "2022-09-04T14:40:58.588841Z",
"structure_string": "Mg30 Sn1 C1 O32\n1.0\n8.555760 0.000000 0.000000\n0.000000 8.555760 0.000000\n0.000000 0.000000 8.644731\nMg Sn C O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251458 0.257209 Mg\n0.000000 0.251458 0.742791 Mg\n0.000000 0.748542 0.257209 Mg\n0.000000 0.748542 0.742791 Mg\n0.500000 0.249849 0.251070 Mg\n0.500000 0.249849 0.748930 Mg\n0.500000 0.750151 0.251070 Mg\n0.500000 0.750151 0.748930 Mg\n0.251458 0.000000 0.257209 Mg\n0.251458 0.000000 0.742791 Mg\n0.249849 0.500000 0.251070 Mg\n0.249849 0.500000 0.748930 Mg\n0.748542 0.000000 0.257209 Mg\n0.748542 0.000000 0.742791 Mg\n0.750151 0.500000 0.251070 Mg\n0.750151 0.500000 0.748930 Mg\n0.254204 0.254204 0.000000 Mg\n0.247848 0.247848 0.500000 Mg\n0.254204 0.745796 0.000000 Mg\n0.247848 0.752152 0.500000 Mg\n0.745796 0.254204 0.000000 Mg\n0.752152 0.247848 0.500000 Mg\n0.745796 0.745796 0.000000 Mg\n0.752152 0.752152 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 C\n0.264335 0.000000 0.000000 O\n0.257054 0.000000 0.500000 O\n0.252182 0.500000 0.000000 O\n0.250374 0.500000 0.500000 O\n0.735665 0.000000 0.000000 O\n0.742946 0.000000 0.500000 O\n0.747818 0.500000 0.000000 O\n0.749626 0.500000 0.500000 O\n0.249066 0.249066 0.249784 O\n0.249066 0.249066 0.750216 O\n0.249066 0.750934 0.249784 O\n0.249066 0.750934 0.750216 O\n0.750934 0.249066 0.249784 O\n0.750934 0.249066 0.750216 O\n0.750934 0.750934 0.249784 O\n0.750934 0.750934 0.750216 O\n0.000000 0.000000 0.244557 O\n0.000000 0.000000 0.755443 O\n0.000000 0.500000 0.251910 O\n0.000000 0.500000 0.748090 O\n0.500000 0.000000 0.251910 O\n0.500000 0.000000 0.748090 O\n0.500000 0.500000 0.250052 O\n0.500000 0.500000 0.749948 O\n0.000000 0.264335 0.000000 O\n0.000000 0.257054 0.500000 O\n0.000000 0.735665 0.000000 O\n0.000000 0.742946 0.500000 O\n0.500000 0.252182 0.000000 O\n0.500000 0.250374 0.500000 O\n0.500000 0.747818 0.000000 O\n0.500000 0.749626 0.500000 O\n",
"nsites": 64,
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"elements": [
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"C",
"O"
],
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"density": 3.599875896860134,
"density_atomic": 0.1011372878276216,
"volume": 632.8032061635032,
"volume_molar": 5.954421845149869,
"formula_full": "Mg30 Sn1 C1 O32",
"formula_reduced": "Mg30SnCO32",
"formula_anonymous": "ABC30D32",
"energy": -398.86579573,
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"updated_at": "2021-11-28T01:35:22.176000Z",
"spacegroup": 123
},
{
"id": "mp-758856",
"created_at": "2022-09-04T14:40:58.687446Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n6.092112 0.000000 0.000000\n0.000000 5.540603 0.000000\n0.000000 5.016308 9.287539\nLi Cu P O\n4 4 4 16\ndirect\n0.360955 0.224132 0.929945 Li\n0.860955 0.775868 0.570055 Li\n0.139045 0.224132 0.429945 Li\n0.639045 0.775868 0.070055 Li\n0.386144 0.794507 0.357616 Cu\n0.886144 0.205493 0.142384 Cu\n0.113856 0.794507 0.857616 Cu\n0.613856 0.205493 0.642384 Cu\n0.353129 0.643107 0.632689 P\n0.853129 0.356893 0.867311 P\n0.146871 0.643107 0.132689 P\n0.646871 0.356893 0.367311 P\n0.360449 0.322411 0.723038 O\n0.844531 0.235416 0.762958 O\n0.561734 0.727668 0.533999 O\n0.165362 0.761753 0.517039 O\n0.665362 0.238247 0.982961 O\n0.061734 0.272332 0.966001 O\n0.139551 0.322411 0.223038 O\n0.655469 0.235416 0.262958 O\n0.344531 0.764584 0.737042 O\n0.860449 0.677589 0.776962 O\n0.938266 0.727668 0.033999 O\n0.334638 0.761753 0.017040 O\n0.834638 0.238247 0.482961 O\n0.438266 0.272332 0.466001 O\n0.155469 0.764584 0.237042 O\n0.639551 0.677589 0.276962 O\n",
"nsites": 28,
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"elements": [
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"volume": 313.49135014857757,
"volume_molar": 6.742460848704218,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "mp-540439",
"created_at": "2022-09-04T14:40:58.687712Z",
"structure_string": "Mn2 P6 O18\n1.0\n0.086245 -0.049214 7.030887\n7.275594 -0.009965 -0.588483\n0.611489 6.943460 -1.868222\nMn P O\n2 6 18\ndirect\n0.567112 0.827010 0.850846 Mn\n0.433146 0.172840 0.148887 Mn\n0.746336 0.135115 0.561647 P\n0.253666 0.864861 0.438294 P\n0.128861 0.308152 0.764875 P\n0.871051 0.691962 0.235387 P\n0.536624 0.353650 0.775692 P\n0.463302 0.646325 0.224164 P\n0.295153 0.043801 0.329170 O\n0.705061 0.956211 0.670897 O\n0.681862 0.139212 0.343752 O\n0.318364 0.860548 0.656190 O\n0.975957 0.180222 0.614550 O\n0.024008 0.820031 0.385596 O\n0.194288 0.174709 0.948638 O\n0.805784 0.825307 0.051476 O\n0.582178 0.208087 0.949242 O\n0.417803 0.791810 0.050522 O\n0.650212 0.304054 0.624013 O\n0.349310 0.695820 0.375584 O\n0.310454 0.319377 0.659990 O\n0.689350 0.680969 0.340126 O\n0.417964 0.449147 0.189912 O\n0.582346 0.550757 0.810051 O\n0.946306 0.511524 0.228302 O\n0.053503 0.488499 0.772198 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"density": 2.7308715241987365,
"density_atomic": 0.07325376932630373,
"volume": 354.93054131023405,
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"formula_full": "Mn2 P6 O18",
"formula_reduced": "Mn(PO3)3",
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