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{
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{
"id": "mp-1227655",
"created_at": "2022-09-04T14:43:39.201808Z",
"structure_string": "Ce4 V2 Co32\n1.0\n0.000000 -0.000579 -8.150463\n-8.313722 0.000000 0.000000\n-4.156861 7.205694 0.000524\nCe V Co\n4 2 32\ndirect\n0.260644 0.667366 0.665267 Ce\n0.739356 0.332634 0.334733 Ce\n0.753261 0.000195 0.999611 Ce\n0.246739 0.999805 0.000389 Ce\n0.113399 0.333172 0.333656 V\n0.886601 0.666828 0.666344 V\n0.750148 0.671809 0.372476 Co\n0.750268 0.372341 0.955534 Co\n0.750246 0.955589 0.671872 Co\n0.750246 0.372539 0.671872 Co\n0.750148 0.955715 0.372476 Co\n0.750268 0.672125 0.955534 Co\n0.249852 0.328191 0.627524 Co\n0.249732 0.627659 0.044466 Co\n0.249754 0.044411 0.328128 Co\n0.249754 0.627461 0.328128 Co\n0.249852 0.044285 0.627524 Co\n0.249732 0.327875 0.044466 Co\n0.480674 0.833131 0.832819 Co\n0.480434 0.833017 0.333966 Co\n0.480674 0.334050 0.832819 Co\n0.519326 0.166869 0.167181 Co\n0.519566 0.166983 0.666034 Co\n0.519326 0.665950 0.167181 Co\n0.974128 0.168970 0.169242 Co\n0.974052 0.169104 0.661792 Co\n0.974128 0.661788 0.169242 Co\n0.025872 0.831030 0.830758 Co\n0.025948 0.830896 0.338208 Co\n0.025872 0.338212 0.830758 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.609967 0.666766 0.666469 Co\n0.390033 0.333234 0.333531 Co\n",
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"formula_full": "Ce4 V2 Co32",
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"updated_at": "2021-11-28T01:36:13.465000Z",
"spacegroup": 164
},
{
"id": "mp-1215640",
"created_at": "2022-09-04T14:43:39.275279Z",
"structure_string": "Zn4 Fe2 S6\n1.0\n6.590869 -3.317393 0.000000\n6.590869 3.317393 0.000000\n4.921121 0.000000 5.497929\nZn Fe S\n4 2 6\ndirect\n0.500029 0.500029 0.500029 Zn\n0.000749 0.666437 0.333914 Zn\n0.666437 0.333914 0.000749 Zn\n0.333914 0.000749 0.666437 Zn\n0.167180 0.167180 0.167180 Fe\n0.833781 0.833781 0.833781 Fe\n0.290175 0.290175 0.290175 S\n0.956996 0.956996 0.956996 S\n0.624872 0.624872 0.624872 S\n0.122552 0.795068 0.458819 S\n0.795068 0.458819 0.122552 S\n0.458819 0.122552 0.795068 S\n",
"nsites": 12,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-S-Zn",
"density": 3.9073186748204067,
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"volume": 240.41896675956772,
"volume_molar": 12.065307159998984,
"formula_full": "Zn4 Fe2 S6",
"formula_reduced": "Zn2FeS3",
"formula_anonymous": "AB2C3",
"energy": -56.69520589,
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"updated_at": "2021-11-28T01:36:17.559000Z",
"spacegroup": 146
},
{
"id": "mp-1084767",
"created_at": "2022-09-04T14:43:39.289862Z",
"structure_string": "Zr4 In2 N2\n1.0\n1.660312 -2.875744 0.000000\n1.660312 2.875744 0.000000\n0.000000 0.000000 14.882171\nZr In N\n4 2 2\ndirect\n0.333333 0.666667 0.415669 Zr\n0.666667 0.333333 0.584331 Zr\n0.666667 0.333333 0.915669 Zr\n0.333333 0.666667 0.084331 Zr\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"In",
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],
"chemical_system": "In-N-Zr",
"density": 7.274177776221645,
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"volume": 142.11378787185487,
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"formula_full": "Zr4 In2 N2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:24.001000Z",
"spacegroup": 194
},
{
"id": "mp-1216998",
"created_at": "2022-09-04T14:43:39.396912Z",
"structure_string": "Zr5 Ti5 Pb6\n1.0\n-0.001924 -0.003333 -5.780377\n-4.313922 -7.471932 -0.005616\n-4.221682 7.418677 0.002808\nZr Ti Pb\n5 5 6\ndirect\n0.750199 0.761522 0.763176 Zr\n0.750199 0.998347 0.236824 Zr\n0.249851 0.757365 0.000000 Zr\n0.249790 0.233852 0.234697 Zr\n0.249790 0.999155 0.765303 Zr\n0.499928 0.333460 0.664280 Ti\n0.499928 0.669180 0.335720 Ti\n0.000134 0.669288 0.335767 Ti\n0.000134 0.333521 0.664233 Ti\n0.750212 0.249779 0.000000 Ti\n0.750059 0.594999 0.000000 Pb\n0.749966 0.395884 0.388917 Pb\n0.749966 0.006967 0.611083 Pb\n0.249867 0.397563 0.000000 Pb\n0.249989 0.598771 0.598425 Pb\n0.249989 0.000346 0.401575 Pb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Pb-Ti-Zr",
"density": 8.763825337401585,
"density_atomic": 0.04355761271283477,
"volume": 367.329589559563,
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"formula_full": "Zr5 Ti5 Pb6",
"formula_reduced": "Zr5Ti5Pb6",
"formula_anonymous": "A5B5C6",
"energy": -106.91529224,
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"updated_at": "2021-11-28T01:36:14.989000Z",
"spacegroup": 38
},
{
"id": "mp-1183448",
"created_at": "2022-09-04T14:43:52.010277Z",
"structure_string": "Ca2 Cd1 Ga1\n1.0\n0.000000 3.758954 3.758954\n3.758954 0.000000 3.758954\n3.758954 3.758954 0.000000\nCa Cd Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ga"
],
"chemical_system": "Ca-Cd-Ga",
"density": 4.10015053233025,
"density_atomic": 0.03765554714463322,
"volume": 106.22604910336808,
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"formula_full": "Ca2 Cd1 Ga1",
"formula_reduced": "Ca2CdGa",
"formula_anonymous": "ABC2",
"energy": -9.56177358,
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"updated_at": "2021-11-28T01:36:21.187000Z",
"spacegroup": 225
},
{
"id": "mp-1043413",
"created_at": "2022-09-04T14:43:39.057850Z",
"structure_string": "Sr4 Cr2 Cu4 O14\n1.0\n-2.580587 2.655392 12.536070\n2.580587 -2.655392 12.536070\n2.580587 2.655392 -12.536070\nSr Cr Cu O\n4 2 4 14\ndirect\n0.636584 0.624802 0.970927 Sr\n0.363416 0.334343 0.988218 Sr\n0.153875 0.124802 0.988218 Sr\n0.846125 0.834343 0.970927 Sr\n0.181637 0.797779 0.479416 Cr\n0.818363 0.297779 0.616142 Cr\n0.563306 0.038674 0.479889 Cu\n0.436694 0.916584 0.475368 Cu\n0.058785 0.538674 0.475368 Cu\n0.941215 0.416584 0.479889 Cu\n0.858790 0.654047 0.012837 O\n0.141210 0.154047 0.795257 O\n0.326009 0.303345 0.478423 O\n0.673991 0.152414 0.977336 O\n0.324922 0.803345 0.977336 O\n0.675078 0.652414 0.478423 O\n0.827838 0.805510 0.477536 O\n0.172162 0.649698 0.977672 O\n0.827975 0.305510 0.977672 O\n0.172025 0.149698 0.477536 O\n0.229285 0.646101 0.502916 O\n0.770715 0.273630 0.416816 O\n0.643185 0.146101 0.416816 O\n0.356815 0.773630 0.502916 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O-Sr",
"density": 4.507110649198827,
"density_atomic": 0.06984618569131928,
"volume": 343.61217813763596,
"volume_molar": 8.622003764979327,
"formula_full": "Sr4 Cr2 Cu4 O14",
"formula_reduced": "Sr2CrCu2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.57140056999998,
"energy_per_atom": -6.5238083570833325,
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"updated_at": "2021-11-28T01:36:21.247000Z",
"spacegroup": 46
},
{
"id": "mp-1308491",
"created_at": "2022-09-04T14:43:39.200608Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.821149 0.009432 -0.000434\n-2.895862 8.800071 -4.950273\n2.914886 2.891680 4.864536\nLi Mn O\n10 8 16\ndirect\n0.000970 0.250586 0.249488 Li\n0.999418 0.749634 0.750397 Li\n0.903310 0.395643 0.576960 Li\n0.918052 0.913563 0.066562 Li\n0.082295 0.586409 0.432669 Li\n0.096433 0.104786 0.923681 Li\n0.500001 0.250045 0.750417 Li\n0.500001 0.749889 0.249875 Li\n0.999614 0.749666 0.249737 Li\n0.000108 0.250345 0.750368 Li\n0.498531 0.996436 0.999399 Mn\n0.501682 0.503671 0.500275 Mn\n0.508501 0.003409 0.488407 Mn\n0.491446 0.496542 0.011516 Mn\n0.005717 0.002572 0.489912 Mn\n0.994259 0.497246 0.010053 Mn\n0.500022 0.250047 0.250193 Mn\n0.499920 0.749982 0.750077 Mn\n0.746765 0.121571 0.608612 O\n0.736229 0.616444 0.119766 O\n0.262974 0.883932 0.380264 O\n0.253603 0.377589 0.891709 O\n0.730824 0.876321 0.394367 O\n0.726119 0.374148 0.900512 O\n0.272695 0.125259 0.599647 O\n0.270330 0.624137 0.105318 O\n0.260914 0.869387 0.884315 O\n0.253786 0.389529 0.390260 O\n0.733578 0.873581 0.868342 O\n0.750467 0.391974 0.378581 O\n0.249554 0.107981 0.121696 O\n0.266708 0.626582 0.631216 O\n0.745749 0.110300 0.110427 O\n0.739424 0.630794 0.614981 O\n",
"nsites": 34,
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"elements": [
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"Mn",
"O"
],
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"density": 3.8196421430913974,
"density_atomic": 0.10224571879773665,
"volume": 332.5322605170304,
"volume_molar": 5.889870823748669,
"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
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"energy": -241.49721574,
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"spacegroup": 2
},
{
"id": "mp-1101544",
"created_at": "2022-09-04T14:43:39.405638Z",
"structure_string": "Li2 Cr5 P4 O16\n1.0\n5.511959 0.000000 0.000000\n1.514850 7.912139 0.000000\n0.835709 3.787033 7.723070\nLi Cr P O\n2 5 4 16\ndirect\n0.630111 0.104428 0.709823 Li\n0.369889 0.895572 0.290177 Li\n0.824314 0.442645 0.793588 Cr\n0.289804 0.746231 0.710094 Cr\n0.710196 0.253769 0.289906 Cr\n0.000000 0.000000 0.000000 Cr\n0.175686 0.557355 0.206412 Cr\n0.125528 0.199374 0.588096 P\n0.669439 0.694191 0.007366 P\n0.330561 0.305809 0.992634 P\n0.874472 0.800626 0.411904 P\n0.744242 0.635332 0.527480 O\n0.102923 0.819088 0.491194 O\n0.566031 0.253538 0.900858 O\n0.396325 0.357301 0.137005 O\n0.981845 0.781520 0.242685 O\n0.433969 0.746462 0.099142 O\n0.832609 0.516021 0.143768 O\n0.018155 0.218480 0.757315 O\n0.189258 0.136934 0.087124 O\n0.897077 0.180912 0.508806 O\n0.810742 0.863066 0.912876 O\n0.255758 0.364668 0.472520 O\n0.323037 0.016816 0.654937 O\n0.676963 0.983184 0.345063 O\n0.603676 0.642699 0.862995 O\n0.167391 0.483979 0.856232 O\n",
"nsites": 27,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2230688154225375,
"density_atomic": 0.08016298974194434,
"volume": 336.81378510103855,
"volume_molar": 7.512370458469796,
"formula_full": "Li2 Cr5 P4 O16",
"formula_reduced": "Li2Cr5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -220.38549141,
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"updated_at": "2021-11-28T01:36:18.301000Z",
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},
{
"id": "mp-1220969",
"created_at": "2022-09-04T14:43:39.913468Z",
"structure_string": "Na1 Si68\n1.0\n17.269051 -5.206478 0.000000\n17.269051 5.206478 0.000000\n15.699340 0.000000 8.880216\nNa Si\n1 68\ndirect\n0.062505 0.062505 0.062505 Na\n0.252734 0.252734 0.876696 Si\n0.752682 0.752682 0.376699 Si\n0.449229 0.680212 0.055864 Si\n0.949671 0.179624 0.555958 Si\n0.680212 0.449229 0.055864 Si\n0.179624 0.949671 0.555958 Si\n0.367948 0.367948 0.761451 Si\n0.867782 0.867782 0.261688 Si\n0.055864 0.449229 0.680212 Si\n0.555958 0.949671 0.179624 Si\n0.876696 0.252734 0.252734 Si\n0.376699 0.752682 0.752682 Si\n0.761451 0.367948 0.367948 Si\n0.261688 0.867782 0.867782 Si\n0.055864 0.680212 0.449229 Si\n0.555958 0.179624 0.949671 Si\n0.449229 0.055864 0.680212 Si\n0.949671 0.555958 0.179624 Si\n0.367948 0.761451 0.367948 Si\n0.867782 0.261688 0.867782 Si\n0.252734 0.876696 0.252734 Si\n0.752682 0.376699 0.752682 Si\n0.680212 0.055864 0.449229 Si\n0.179624 0.555958 0.949671 Si\n0.247030 0.247030 0.623793 Si\n0.747296 0.747296 0.123203 Si\n0.050366 0.820432 0.443825 Si\n0.550336 0.320254 0.944136 Si\n0.820432 0.050366 0.443825 Si\n0.320254 0.550336 0.944136 Si\n0.132182 0.132182 0.738526 Si\n0.632225 0.632225 0.238348 Si\n0.443825 0.050366 0.820432 Si\n0.944136 0.550336 0.320254 Si\n0.623793 0.247030 0.247030 Si\n0.123203 0.747296 0.747296 Si\n0.738526 0.132182 0.132182 Si\n0.238348 0.632225 0.632225 Si\n0.443825 0.820432 0.050366 Si\n0.944136 0.320254 0.550336 Si\n0.050366 0.443825 0.820432 Si\n0.550336 0.944136 0.320254 Si\n0.132182 0.738526 0.132182 Si\n0.632225 0.238348 0.632225 Si\n0.247030 0.623793 0.247030 Si\n0.747296 0.123203 0.747296 Si\n0.820432 0.443825 0.050366 Si\n0.320254 0.944136 0.550336 Si\n0.687469 0.687469 0.687469 Si\n0.187519 0.187519 0.187519 Si\n0.812508 0.812508 0.812508 Si\n0.312512 0.312512 0.312512 Si\n0.141348 0.141348 0.141348 Si\n0.641410 0.641410 0.641410 Si\n0.456758 0.825948 0.825948 Si\n0.957056 0.325762 0.325762 Si\n0.825948 0.456758 0.825948 Si\n0.325762 0.957056 0.325762 Si\n0.825948 0.825948 0.456758 Si\n0.325762 0.325762 0.957056 Si\n0.358525 0.358525 0.358525 Si\n0.858609 0.858609 0.858609 Si\n0.042905 0.674342 0.674342 Si\n0.542740 0.174277 0.174277 Si\n0.674342 0.042905 0.674342 Si\n0.174277 0.542740 0.174277 Si\n0.674342 0.674342 0.042905 Si\n0.174277 0.174277 0.542740 Si\n",
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"volume": 1596.85703135937,
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"formula_full": "Na1 Si68",
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