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{
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"results": [
{
"id": "mp-1001117",
"created_at": "2022-09-04T14:40:17.012302Z",
"structure_string": "Mn3 N2\n1.0\n-1.518223 -2.642957 -0.007156\n-1.529756 2.649616 0.000000\n-0.013031 -0.007524 -5.881927\nMn N\n3 2\ndirect\n0.330338 0.665169 0.665449 Mn\n0.669662 0.334831 0.334551 Mn\n0.000000 0.000000 0.000000 Mn\n0.339467 0.669733 0.242315 N\n0.660533 0.330267 0.757685 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.749238393276186,
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"volume": 47.442042542558625,
"volume_molar": 5.714053162663927,
"formula_full": "Mn3 N2",
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"updated_at": "2021-11-28T01:34:53.894000Z",
"spacegroup": 164
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{
"id": "mp-15096",
"created_at": "2022-09-04T14:40:21.228822Z",
"structure_string": "Sr4 Mo20 O32\n1.0\n9.548277 0.000000 0.000000\n0.000000 8.409403 0.000000\n0.000000 3.653743 10.174020\nSr Mo O\n4 20 32\ndirect\n0.478011 0.716085 0.532096 Sr\n0.978011 0.283915 0.967904 Sr\n0.521989 0.283915 0.467904 Sr\n0.021989 0.716085 0.032096 Sr\n0.366685 0.589716 0.190823 Mo\n0.860737 0.792527 0.727474 Mo\n0.639263 0.792527 0.227474 Mo\n0.139263 0.207473 0.272526 Mo\n0.370143 0.805604 0.864932 Mo\n0.870143 0.194396 0.635068 Mo\n0.629857 0.194396 0.135068 Mo\n0.129857 0.805604 0.364932 Mo\n0.360737 0.207473 0.772526 Mo\n0.866685 0.410284 0.309177 Mo\n0.633315 0.410284 0.809177 Mo\n0.133315 0.589716 0.690823 Mo\n0.357033 0.395602 0.981344 Mo\n0.857033 0.604398 0.518656 Mo\n0.642967 0.604398 0.018656 Mo\n0.142967 0.395602 0.481344 Mo\n0.144569 0.992462 0.586864 Mo\n0.644569 0.007538 0.913136 Mo\n0.855431 0.007538 0.413136 Mo\n0.355431 0.992462 0.086864 Mo\n0.500908 0.589559 0.864220 O\n0.000908 0.410441 0.635780 O\n0.499092 0.410441 0.135780 O\n0.999092 0.589559 0.364220 O\n0.266746 0.374410 0.322713 O\n0.766746 0.625590 0.177287 O\n0.733254 0.625590 0.677287 O\n0.233254 0.374410 0.822713 O\n0.270636 0.788703 0.695431 O\n0.770636 0.211297 0.804569 O\n0.729364 0.211297 0.304569 O\n0.229364 0.788703 0.195431 O\n0.269520 0.194133 0.600205 O\n0.769520 0.805867 0.899795 O\n0.730480 0.805867 0.399795 O\n0.230480 0.194133 0.100205 O\n0.241735 0.603528 0.509920 O\n0.741735 0.396472 0.990080 O\n0.758265 0.396472 0.490080 O\n0.258265 0.603528 0.009920 O\n0.496320 0.023360 0.759454 O\n0.996320 0.976640 0.740546 O\n0.503680 0.976640 0.240546 O\n0.003680 0.023360 0.259454 O\n0.989756 0.609150 0.836736 O\n0.489756 0.390850 0.663264 O\n0.010244 0.390850 0.163264 O\n0.510244 0.609150 0.336736 O\n0.244137 0.002162 0.406422 O\n0.755863 0.997838 0.593578 O\n0.744137 0.997838 0.093578 O\n0.255863 0.002162 0.906422 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.653378333025925,
"density_atomic": 0.06854965365908056,
"volume": 816.9260822017568,
"volume_molar": 8.785078317025555,
"formula_full": "Sr4 Mo20 O32",
"formula_reduced": "SrMo5O8",
"formula_anonymous": "AB5C8",
"energy": -480.90215217,
"energy_per_atom": -8.587538431607143,
"energy_above_hull": null,
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"energy_uncorrected": -394.87815217,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.131000Z",
"spacegroup": 14
},
{
"id": "mp-26251",
"created_at": "2022-09-04T14:40:21.267919Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n-1.322819 -5.068235 3.803381\n5.243151 -0.002993 3.806459\n-3.937727 5.104958 10.590677\nLi V P O\n4 4 8 28\ndirect\n0.250315 0.749174 0.000539 Li\n0.500532 0.999827 0.249713 Li\n0.749961 0.250122 0.499783 Li\n0.000031 0.499767 0.750340 Li\n0.624581 0.874607 0.749882 V\n0.874309 0.124576 0.999437 V\n0.125243 0.375706 0.250282 V\n0.374823 0.625253 0.499891 V\n0.746604 0.666412 0.999077 P\n0.995642 0.917197 0.248851 P\n0.246525 0.166870 0.499063 P\n0.496797 0.416549 0.749002 P\n0.583426 0.503452 0.250825 P\n0.833073 0.753506 0.500901 P\n0.083095 0.003875 0.750767 P\n0.332872 0.254584 0.000968 P\n0.596402 0.653537 0.125006 O\n0.846653 0.903329 0.375052 O\n0.096603 0.153343 0.624933 O\n0.346542 0.403360 0.874869 O\n0.919154 0.805931 0.993470 O\n0.167729 0.057765 0.242663 O\n0.418805 0.306876 0.493072 O\n0.669220 0.556263 0.743276 O\n0.443736 0.330961 0.256616 O\n0.692990 0.581275 0.506913 O\n0.942786 0.831707 0.757132 O\n0.192123 0.082548 0.007447 O\n0.580600 0.769006 0.924336 O\n0.829370 0.018120 0.174280 O\n0.080400 0.268655 0.424342 O\n0.330968 0.518815 0.674159 O\n0.481026 0.669054 0.325797 O\n0.731277 0.919168 0.575805 O\n0.981818 0.169754 0.825507 O\n0.232229 0.420395 0.075726 O\n0.851232 0.445431 0.980655 O\n0.101026 0.695869 0.230331 O\n0.351225 0.945823 0.480357 O\n0.601456 0.195530 0.730519 O\n0.804564 0.398789 0.269431 O\n0.054239 0.648641 0.519680 O\n0.304275 0.898925 0.769683 O\n0.554316 0.149058 0.019623 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.1755368145763505,
"density_atomic": 0.09074003188619933,
"volume": 484.9017471713272,
"volume_molar": 6.6366967641719645,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.1362431,
"energy_per_atom": -7.844005525,
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"energy_uncorrected": -319.1002431,
"band_gap": 1.8886,
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"is_magnetic": true,
"total_magnetization": 8.0007678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.943000Z",
"spacegroup": 5
},
{
"id": "mp-567602",
"created_at": "2022-09-04T14:40:17.025115Z",
"structure_string": "Yb2 Co12 P7\n1.0\n4.498780 -7.792116 0.000000\n4.498780 7.792116 0.000000\n0.000000 0.000000 3.552475\nYb Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Yb\n0.333333 0.666667 0.000000 Yb\n0.727214 0.880215 0.000000 Co\n0.940956 0.376245 0.000000 Co\n0.235667 0.103541 0.500000 Co\n0.896459 0.132126 0.500000 Co\n0.153001 0.272786 0.000000 Co\n0.382685 0.435458 0.500000 Co\n0.119785 0.846999 0.000000 Co\n0.435289 0.059044 0.000000 Co\n0.052773 0.617315 0.500000 Co\n0.564542 0.947227 0.500000 Co\n0.623755 0.564711 0.000000 Co\n0.867874 0.764333 0.500000 Co\n0.405815 0.292540 0.000000 P\n0.291753 0.889319 0.500000 P\n0.707460 0.113275 0.000000 P\n0.597567 0.708247 0.500000 P\n0.886725 0.594185 0.000000 P\n0.110681 0.402433 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Yb",
"Co",
"P"
],
"chemical_system": "Co-P-Yb",
"density": 8.467866477616019,
"density_atomic": 0.08431563279958658,
"volume": 249.06413321851946,
"volume_molar": 7.142377469091982,
"formula_full": "Yb2 Co12 P7",
"formula_reduced": "Yb2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -142.21880914,
"energy_per_atom": -6.772324244761904,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.408000Z",
"spacegroup": 174
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
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"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
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"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-770400",
"created_at": "2022-09-04T14:40:21.275943Z",
"structure_string": "Li8 Al4 Ni4 O16\n1.0\n10.728999 0.000000 0.000000\n0.000000 5.098234 0.000000\n0.000000 5.076781 6.370809\nLi Al Ni O\n8 4 4 16\ndirect\n0.834122 0.300044 0.011073 Li\n0.080153 0.055456 0.241919 Li\n0.580153 0.944544 0.258081 Li\n0.334122 0.699956 0.488927 Li\n0.665878 0.300044 0.511073 Li\n0.419847 0.055456 0.741919 Li\n0.919847 0.944544 0.758081 Li\n0.165878 0.699956 0.988927 Li\n0.412438 0.443924 0.240229 Al\n0.912438 0.556076 0.259771 Al\n0.087562 0.443924 0.740229 Al\n0.587562 0.556076 0.759771 Al\n0.666777 0.810450 0.007701 Ni\n0.166777 0.189550 0.492299 Ni\n0.833223 0.810450 0.507701 Ni\n0.333223 0.189550 0.992299 Ni\n0.335786 0.798613 0.016691 O\n0.831533 0.679339 0.029529 O\n0.070300 0.462268 0.249897 O\n0.407698 0.106495 0.227909 O\n0.907698 0.893505 0.272091 O\n0.570300 0.537732 0.250103 O\n0.331533 0.320661 0.470471 O\n0.835786 0.201387 0.483309 O\n0.164214 0.798613 0.516691 O\n0.668467 0.679339 0.529529 O\n0.429700 0.462268 0.749897 O\n0.092302 0.106495 0.727909 O\n0.592302 0.893505 0.772091 O\n0.929700 0.537732 0.750103 O\n0.168467 0.320661 0.970471 O\n0.664214 0.201387 0.983309 O\n",
"nsites": 32,
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"elements": [
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"Al",
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"O"
],
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"density": 3.1174402208185903,
"density_atomic": 0.09182827447207416,
"volume": 348.476546945587,
"volume_molar": 6.558046303953353,
"formula_full": "Li8 Al4 Ni4 O16",
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"formula_anonymous": "ABC2D4",
"energy": -202.93794642,
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